GENERAL INFO
| Title: | Mo132_CH2CHCOO |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1772 |
| Program: | ADF 2012 |
| Author: | Melgar, Dolores |
| Formula: | C 90 H 90 Mo 132 O 432 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Relativistic Corrections : | scalar (ZORA,SAPA) |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | C(I) |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 744 | |||
|---|---|---|---|
| Mo132_CH2CHCOO | |||
| Mo | 3.016812 | 7.851102 | 10.472518 |
| Mo | -3.016812 | -7.851102 | -10.472518 |
| Mo | 3.171577 | 7.663640 | -10.563923 |
| Mo | 3.394094 | -7.756416 | -10.417434 |
| Mo | -3.233254 | 7.573241 | -10.609302 |
| Mo | 3.233254 | -7.573241 | 10.609302 |
| Mo | -3.394094 | 7.756416 | 10.417434 |
| Mo | -3.171577 | -7.663640 | 10.563923 |
| Mo | 7.543965 | 10.640785 | 3.162977 |
| Mo | -7.543965 | -10.640785 | -3.162977 |
| Mo | 7.589090 | 10.590368 | -3.249751 |
| Mo | 7.888466 | -10.422086 | -3.054150 |
| Mo | -7.846108 | 10.357454 | -3.358160 |
| Mo | 7.846108 | -10.357454 | 3.358160 |
| Mo | -7.888466 | 10.422086 | 3.054150 |
| Mo | -7.589090 | -10.590368 | 3.249751 |
| Mo | 1.820103 | 4.655118 | 12.483332 |
| Mo | -1.820103 | -4.655118 | -12.483332 |
| Mo | 2.012686 | 4.425434 | -12.526232 |
| Mo | 2.141720 | -4.593733 | -12.449826 |
| Mo | -1.953984 | 4.369469 | -12.556756 |
| Mo | 1.953984 | -4.369469 | 12.556756 |
| Mo | -2.141720 | 4.593733 | 12.449826 |
| Mo | -2.012686 | -4.425434 | 12.526232 |
| Mo | 12.422349 | 2.199249 | 4.596908 |
| Mo | -12.422349 | -2.199249 | -4.596908 |
| Mo | 12.500283 | 2.122860 | -4.455811 |
| Mo | 12.558149 | -1.838513 | -4.419197 |
| Mo | -12.480139 | 1.751634 | -4.628347 |
| Mo | 12.480139 | -1.751634 | 4.628347 |
| Mo | -12.558149 | 1.838513 | 4.419197 |
| Mo | -12.500283 | -2.122860 | 4.455811 |
| Mo | 9.224032 | 0.217302 | 9.794239 |
| Mo | -9.224032 | -0.217302 | -9.794239 |
| Mo | 9.386084 | 0.050210 | -9.674141 |
| Mo | -9.386084 | -0.050210 | 9.674141 |
| Mo | 7.518114 | 3.606616 | 10.296701 |
| Mo | -7.518114 | -3.606616 | -10.296701 |
| Mo | 7.679850 | 3.430776 | -10.246371 |
| Mo | 7.777386 | -3.385655 | -10.188612 |
| Mo | -7.623058 | 3.216845 | -10.350985 |
| Mo | 7.623058 | -3.216845 | 10.350985 |
| Mo | -7.777386 | 3.385655 | 10.188612 |
| Mo | -7.679850 | -3.430776 | 10.246371 |
| Mo | 10.932104 | 5.718198 | 4.762860 |
| Mo | -10.932104 | -5.718198 | -4.762860 |
| Mo | 11.002548 | 5.637891 | -4.711062 |
| Mo | 11.160157 | -5.399137 | -4.609246 |
| Mo | -11.100353 | 5.312843 | -4.855880 |
| Mo | 11.100353 | -5.312843 | 4.855880 |
| Mo | -11.160157 | 5.399137 | 4.609246 |
| Mo | -11.002548 | -5.637891 | 4.711062 |
| Mo | -0.116407 | 1.429099 | 13.183895 |
| Mo | 0.116407 | -1.429099 | -13.183895 |
| Mo | 0.077178 | 1.187603 | -13.198908 |
| Mo | -0.077178 | -1.187603 | 13.198908 |
| Mo | 10.103761 | 7.806510 | 3.416527 |
| Mo | -10.103761 | -7.806510 | -3.416527 |
| Mo | 10.149167 | 7.752351 | -3.423346 |
| Mo | 10.367040 | -7.514162 | -3.283046 |
| Mo | -10.329205 | 7.451808 | -3.555523 |
| Mo | 10.329205 | -7.451808 | 3.555523 |
| Mo | -10.367040 | 7.514162 | 3.283046 |
| Mo | -10.149167 | -7.752351 | 3.423346 |
| Mo | 5.374708 | 4.892918 | 11.080262 |
| Mo | -5.374708 | -4.892918 | -11.080262 |
| Mo | 5.543670 | 4.697068 | -11.073515 |
| Mo | 5.678976 | -4.732510 | -10.992517 |
| Mo | -5.513804 | 4.545612 | -11.154192 |
| Mo | 5.513804 | -4.545612 | 11.154192 |
| Mo | -5.678976 | 4.732510 | 10.992517 |
| Mo | -5.543670 | -4.697068 | 11.073515 |
| O | 1.712013 | 6.356990 | 11.224044 |
| O | -1.712013 | -6.356990 | -11.224044 |
| O | 1.878001 | 6.154201 | -11.304937 |
| O | 2.060358 | -6.300327 | -11.192304 |
| O | -1.888877 | 6.099719 | -11.330447 |
| O | 1.888877 | -6.099719 | 11.330447 |
| O | -2.060358 | 6.300327 | 11.192304 |
| O | -1.878001 | -6.154201 | 11.304937 |
| O | 7.970537 | 10.223320 | 1.127205 |
| O | -7.970537 | -10.223320 | -1.127205 |
| O | 7.982987 | 10.203103 | -1.202249 |
| O | 8.276259 | -9.988029 | -1.015714 |
| O | -8.257835 | 9.961431 | -1.314409 |
| O | 8.257835 | -9.961431 | 1.314409 |
| O | -8.276259 | 9.988029 | 1.015714 |
| O | -7.982987 | -10.203103 | 1.202249 |
| O | -0.163293 | 5.179380 | 11.949529 |
| O | 0.163293 | -5.179380 | -11.949529 |
| O | 0.015956 | 4.957991 | -12.038784 |
| O | -0.015956 | -4.957991 | 12.038784 |
| O | 11.197282 | 2.100623 | 6.329320 |
| O | -11.197282 | -2.100623 | -6.329320 |
| O | 11.315706 | 1.996623 | -6.212516 |
| O | 11.374451 | -1.776648 | -6.181931 |
| O | -11.246472 | 1.664027 | -6.354236 |
| O | 11.246472 | -1.664027 | 6.354236 |
| O | -11.374451 | 1.776648 | 6.181931 |
| O | -11.315706 | -1.996623 | 6.212516 |
| O | 10.037988 | 1.385063 | 8.220739 |
| O | -10.037988 | -1.385063 | -8.220739 |
| O | 10.191079 | 1.238264 | -8.111492 |
| O | 10.225227 | -1.090407 | -8.091617 |
| O | -10.074633 | 0.946178 | -8.239063 |
| O | 10.074633 | -0.946178 | 8.239063 |
| O | -10.225227 | 1.090407 | 8.091617 |
| O | -10.191079 | -1.238264 | 8.111492 |
| O | 3.303106 | 8.858056 | 11.865720 |
| O | -3.303106 | -8.858056 | -11.865720 |
| O | 3.481913 | 8.643035 | -11.971779 |
| O | 3.735346 | -8.754996 | -11.804010 |
| O | -3.549883 | 8.543109 | -12.022147 |
| O | 3.549883 | -8.543109 | 12.022147 |
| O | -3.735346 | 8.754996 | 11.804010 |
| O | -3.481913 | -8.643035 | 11.971779 |
| O | 8.514519 | 12.051684 | 3.488315 |
| O | -8.514519 | -12.051684 | -3.488315 |
| O | 8.563857 | 11.996573 | -3.581854 |
| O | 8.903248 | -11.804852 | -3.364361 |
| O | -8.856279 | 11.734156 | -3.707936 |
| O | 8.856279 | -11.734156 | 3.707936 |
| O | -8.903248 | 11.804852 | 3.364361 |
| O | -8.563857 | -11.996573 | 3.581854 |
| O | 1.994209 | 5.350574 | 14.071481 |
| O | -1.994209 | -5.350574 | -14.071481 |
| O | 2.212752 | 5.087680 | -14.125533 |
| O | 2.360864 | -5.283571 | -14.034828 |
| O | -2.147820 | 5.025706 | -14.159541 |
| O | 2.147820 | -5.025706 | 14.159541 |
| O | -2.360864 | 5.283571 | 14.034828 |
| O | -2.212752 | -5.087680 | 14.125533 |
| O | 14.017151 | 2.432166 | 5.259059 |
| O | -14.017151 | -2.432166 | -5.259059 |
| O | 14.110798 | 2.358261 | -5.080477 |
| O | 14.175502 | -2.037683 | -5.039201 |
| O | -14.078961 | 1.926403 | -5.298069 |
| O | 14.078961 | -1.926403 | 5.298069 |
| O | -14.175502 | 2.037683 | 5.039201 |
| O | -14.110798 | -2.358261 | 5.080477 |
| O | 10.482538 | 0.247672 | 10.998176 |
| O | -10.482538 | -0.247672 | -10.998176 |
| O | 10.656153 | 0.057149 | -10.868103 |
| O | -10.656153 | -0.057149 | 10.868103 |
| O | 4.329483 | 6.608284 | 10.449539 |
| O | -4.329483 | -6.608284 | -10.449539 |
| O | 4.484350 | 6.421867 | -10.493403 |
| O | 4.671110 | -6.476042 | -10.372752 |
| O | -4.511299 | 6.295093 | -10.558400 |
| O | 4.511299 | -6.295093 | 10.558400 |
| O | -4.671110 | 6.476042 | 10.372752 |
| O | -4.484350 | -6.421867 | 10.493403 |
| O | 8.546452 | 9.204627 | 3.612074 |
| O | -8.546452 | -9.204627 | -3.612074 |
| O | 8.595488 | 9.146085 | -3.665703 |
| O | 8.855255 | -8.958718 | -3.495425 |
| O | -8.808337 | 8.886326 | -3.781376 |
| O | 8.808337 | -8.886326 | 3.781376 |
| O | -8.855255 | 8.958718 | 3.495425 |
| O | -8.595488 | -9.146085 | 3.665703 |
| O | 1.252185 | 2.952593 | 12.715366 |
| O | -1.252185 | -2.952593 | -12.715366 |
| O | 1.438506 | 2.723945 | -12.732970 |
| O | 1.525863 | -2.910407 | -12.691355 |
| O | -1.336795 | 2.681201 | -12.754601 |
| O | 1.336795 | -2.681201 | 12.754601 |
| O | -1.525863 | 2.910407 | 12.691355 |
| O | -1.438506 | -2.723945 | 12.732970 |
| O | 11.740988 | 3.843919 | 4.277695 |
| O | -11.740988 | -3.843919 | -4.277695 |
| O | 11.808333 | 3.770463 | -4.179144 |
| O | 11.911483 | -3.499127 | -4.110910 |
| O | -11.851673 | 3.421997 | -4.337775 |
| O | 11.851673 | -3.421997 | 4.337775 |
| O | -11.911483 | 3.499127 | 4.110910 |
| O | -11.808333 | -3.770463 | 4.179144 |
| O | 8.112036 | 1.595623 | 10.165540 |
| O | -8.112036 | -1.595623 | -10.165540 |
| O | 8.280397 | 1.422966 | -10.077769 |
| O | 8.320367 | -1.359907 | -10.055008 |
| O | -8.157049 | 1.189891 | -10.188636 |
| O | 8.157049 | -1.189891 | 10.188636 |
| O | -8.320367 | 1.359907 | 10.055008 |
| O | -8.280397 | -1.422966 | 10.077769 |
| O | -14.869750 | -0.203374 | 1.547385 |
| O | -1.291610 | 10.844870 | -0.116303 |
| O | -8.558312 | 6.268884 | 2.704563 |
| O | -9.195717 | 4.346368 | -4.037787 |
| O | -9.237199 | 4.419556 | 3.845712 |
| O | -1.868292 | 14.835054 | -0.159123 |
| O | -1.437223 | -14.883985 | 0.127227 |
| O | -8.368490 | -6.460901 | 2.816713 |
| C | 5.033555 | 3.318629 | 8.380552 |
| O | 0.985465 | 10.893072 | -0.095931 |
| O | -0.985465 | -10.893072 | 0.095931 |
| C | -5.033555 | -3.318629 | -8.380552 |
| O | 9.237199 | -4.419556 | -3.845712 |
| O | -0.094344 | 1.247265 | 10.903439 |
| O | 0.094344 | -1.247265 | -10.903439 |
| O | 0.061844 | 1.028354 | -10.925554 |
| O | -0.061844 | -1.028354 | 10.925554 |
| O | -8.346441 | -6.496819 | -2.800635 |
| O | 1.291610 | -10.844870 | 0.116303 |
| O | 8.368490 | 6.460901 | -2.816713 |
| O | 8.530659 | -6.213553 | 2.919918 |
| O | 8.558312 | -6.268884 | -2.704563 |
| O | 9.054099 | 4.676583 | 3.971853 |
| O | 1.364660 | 0.142264 | 13.038756 |
| O | 9.195717 | -4.346368 | 4.037787 |
| O | -1.364660 | -0.142264 | -13.038756 |
| O | -9.111234 | -4.612965 | 3.921792 |
| O | -8.530659 | 6.213553 | -2.919918 |
| O | 1.555677 | -0.100612 | -13.013164 |
| O | -1.555677 | 0.100612 | 13.013164 |
| C | 0.072554 | -0.101776 | -10.327962 |
| O | 3.544879 | 11.644755 | 8.701359 |
| O | 1.437223 | 14.883985 | -0.127227 |
| C | 5.175445 | 3.162441 | -8.354640 |
| O | -3.544879 | -11.644755 | -8.701359 |
| C | -0.072554 | 0.101776 | 10.327962 |
| O | 8.940271 | 3.838963 | 8.763722 |
| O | -8.940271 | -3.838963 | -8.763722 |
| O | 9.083051 | 3.687671 | -8.702136 |
| O | 9.188071 | -3.573303 | -8.638078 |
| O | -9.047443 | 3.431739 | -8.821369 |
| O | 9.047443 | -3.431739 | 8.821369 |
| O | -9.188071 | 3.573303 | 8.638078 |
| O | -9.083051 | -3.687671 | 8.702136 |
| O | 10.329117 | 4.703086 | 6.506835 |
| O | -10.329117 | -4.703086 | -6.506835 |
| O | 10.438940 | 4.584292 | -6.441537 |
| O | 10.566841 | -4.396000 | -6.359876 |
| O | -10.467842 | 4.281329 | -6.579673 |
| O | 10.467842 | -4.281329 | 6.579673 |
| O | -10.566841 | 4.396000 | 6.359876 |
| O | -10.438940 | -4.584292 | 6.441537 |
| O | 9.958626 | 8.347779 | 1.385821 |
| O | -9.958626 | -8.347779 | -1.385821 |
| O | 9.975690 | 8.325156 | -1.402799 |
| O | 10.211168 | -8.056760 | -1.251859 |
| O | -10.196582 | 8.029686 | -1.536125 |
| O | 10.196582 | -8.029686 | 1.536125 |
| O | -10.211168 | 8.056760 | 1.251859 |
| O | -9.975690 | -8.325156 | 1.402799 |
| O | 3.492259 | 4.369636 | 11.855975 |
| O | -3.492259 | -4.369636 | -11.855975 |
| O | 3.673382 | 4.147978 | -11.864148 |
| O | 3.793739 | -4.258048 | -11.795944 |
| O | -3.618183 | 4.050200 | -11.921858 |
| O | 3.618183 | -4.050200 | 11.921858 |
| O | -3.793739 | 4.258048 | 11.795944 |
| O | -3.673382 | -4.147978 | 11.864148 |
| O | 5.933094 | 5.620493 | 12.565281 |
| O | -5.933094 | -5.620493 | -12.565281 |
| O | 6.116639 | 5.401908 | -12.563883 |
| O | 6.273830 | -5.449239 | -12.468821 |
| O | -6.090109 | 5.237821 | -12.648945 |
| O | 6.090109 | -5.237821 | 12.648945 |
| O | -6.273830 | 5.449239 | 12.468821 |
| O | -6.116639 | -5.401908 | 12.563883 |
| O | 11.361926 | 8.964652 | 3.767472 |
| O | -11.361926 | -8.964652 | -3.767472 |
| O | 11.416575 | 8.901270 | -3.770685 |
| O | 11.667140 | -8.632106 | -3.610481 |
| O | -11.622474 | 8.565834 | -3.923739 |
| O | 11.622474 | -8.565834 | 3.923739 |
| O | -11.667140 | 8.632106 | 3.610481 |
| O | -11.416575 | -8.901270 | 3.770685 |
| O | -0.135843 | 1.788877 | 14.891668 |
| O | 0.135843 | -1.788877 | -14.891668 |
| O | 0.084881 | 1.522534 | -14.911893 |
| O | -0.084881 | -1.522534 | 14.911893 |
| O | 12.409743 | 6.321517 | 5.469828 |
| O | -12.409743 | -6.321517 | -5.469828 |
| O | 12.488630 | 6.235564 | -5.404555 |
| O | 12.665800 | -5.965003 | -5.286533 |
| O | -12.593719 | 5.860361 | -5.575286 |
| O | 12.593719 | -5.860361 | 5.575286 |
| O | -12.665800 | 5.965003 | 5.286533 |
| O | -12.488630 | -6.235564 | 5.404555 |
| O | 8.639033 | 3.994921 | 11.576417 |
| O | -8.639033 | -3.994921 | -11.576417 |
| O | 8.817222 | 3.805372 | -11.516116 |
| O | 8.924580 | -3.749926 | -11.452396 |
| O | -8.758897 | 3.555875 | -11.632123 |
| O | 8.758897 | -3.555875 | 11.632123 |
| O | -8.924580 | 3.749926 | 11.452396 |
| O | -8.817222 | -3.805372 | 11.516116 |
| O | 2.645136 | 8.535348 | 6.314801 |
| O | -2.645136 | -8.535348 | -6.314801 |
| O | 2.737729 | 8.430317 | -6.433909 |
| O | 2.970805 | -8.468550 | -6.264708 |
| O | -2.868529 | 8.349740 | -6.467112 |
| O | 2.868529 | -8.349740 | 6.467112 |
| O | -2.970805 | 8.468550 | 6.264708 |
| O | -2.737729 | -8.430317 | 6.433909 |
| O | 3.776094 | 9.244388 | 4.470487 |
| O | -3.776094 | -9.244388 | -4.470487 |
| O | 3.838256 | 9.171318 | -4.584228 |
| O | 4.092114 | -9.144587 | -4.402148 |
| O | -4.028640 | 9.053321 | -4.638318 |
| O | 4.028640 | -9.053321 | 4.638318 |
| O | -4.092114 | 9.144587 | 4.402148 |
| O | -3.838256 | -9.171318 | 4.584228 |
| O | 4.395905 | 4.069600 | 9.196385 |
| O | -4.395905 | -4.069600 | -9.196385 |
| O | 4.545898 | 3.903048 | -9.187018 |
| O | 4.657966 | -3.932395 | -9.124973 |
| O | -4.513691 | 3.770100 | -9.252103 |
| O | 4.513691 | -3.770100 | 9.252103 |
| O | -4.657966 | 3.932395 | 9.124973 |
| O | -4.545898 | -3.903048 | 9.187018 |
| O | 10.871108 | 0.169233 | 1.225467 |
| O | -10.871108 | -0.169233 | -1.225467 |
| O | 10.871869 | 0.159411 | -1.051885 |
| O | -10.871869 | -0.159411 | 1.051885 |
| O | 6.253921 | 2.950727 | 8.504755 |
| O | -6.253921 | -2.950727 | -8.504755 |
| O | 6.396684 | 2.791279 | -8.463904 |
| O | 6.472531 | -2.755178 | -8.415607 |
| O | -6.346524 | 2.614478 | -8.553892 |
| O | 6.346524 | -2.614478 | 8.553892 |
| O | -6.472531 | 2.755178 | 8.415607 |
| O | -6.396684 | -2.791279 | 8.463904 |
| C | 8.228314 | 5.290054 | 3.205632 |
| C | -8.228314 | -5.290054 | -3.205632 |
| C | 8.264927 | 5.243881 | -3.191728 |
| C | 8.414413 | -5.061837 | -3.099977 |
| C | -8.381498 | 5.000306 | -3.293314 |
| C | 8.381498 | -5.000306 | 3.293314 |
| C | -8.414413 | 5.061837 | 3.099977 |
| C | -8.264927 | -5.243881 | 3.191728 |
| C | 3.038745 | 8.409798 | 5.104331 |
| C | -3.038745 | -8.409798 | -5.104331 |
| C | 3.110357 | 8.326083 | -5.214155 |
| C | 3.340719 | -8.331997 | -5.047304 |
| C | -3.262905 | 8.232020 | -5.255691 |
| C | 3.262905 | -8.232020 | 5.255691 |
| C | -3.340719 | 8.331997 | 5.047304 |
| C | -3.110357 | -8.326083 | 5.214155 |
| C | -0.139864 | 10.284859 | -0.095505 |
| C | 0.139864 | -10.284859 | 0.095505 |
| Mo | 9.559917 | 9.414388 | -0.019798 |
| Mo | 9.826880 | -9.132236 | 0.150559 |
| Mo | -9.826880 | 9.132236 | -0.150559 |
| Mo | -9.559917 | -9.414388 | 0.019798 |
| Mo | 10.406292 | 3.427836 | 7.787520 |
| Mo | -10.406292 | -3.427836 | -7.787520 |
| Mo | 10.538021 | 3.290737 | -7.702573 |
| Mo | 10.631240 | -3.122680 | -7.644989 |
| Mo | -10.500754 | 2.984738 | -7.839323 |
| Mo | 10.500754 | -2.984738 | 7.839323 |
| Mo | -10.631240 | 3.122680 | 7.644989 |
| Mo | -10.538021 | -3.290737 | 7.702573 |
| Mo | -0.185433 | 7.094457 | 11.270361 |
| Mo | 0.185433 | -7.094457 | -11.270361 |
| Mo | -0.016012 | 6.890891 | -11.397457 |
| Mo | 0.016012 | -6.890891 | 11.397457 |
| Mo | 6.840575 | 11.435266 | -0.055204 |
| Mo | 7.165864 | -11.228719 | 0.156214 |
| Mo | -7.165864 | 11.228719 | -0.156214 |
| Mo | -6.840575 | -11.435266 | 0.055204 |
| Mo | 11.287795 | 0.226661 | 7.105728 |
| Mo | -11.287795 | -0.226661 | -7.105728 |
| Mo | 11.423044 | 0.103216 | -6.959731 |
| Mo | -11.423044 | -0.103216 | 6.959731 |
| Mo | 4.316334 | 12.563988 | 1.900423 |
| Mo | -4.316334 | -12.563988 | -1.900423 |
| Mo | 4.347612 | 12.535342 | -2.067399 |
| Mo | 4.704819 | -12.436089 | -1.831395 |
| Mo | -4.678519 | 12.398379 | -2.135392 |
| Mo | 4.678519 | -12.398379 | 2.135392 |
| Mo | -4.704819 | 12.436089 | 1.831395 |
| Mo | -4.347612 | -12.535342 | 2.067399 |
| Mo | -0.206315 | 9.768987 | 9.196268 |
| Mo | 0.206315 | -9.768987 | -9.196268 |
| Mo | -0.067511 | 9.607548 | -9.375846 |
| Mo | 0.067511 | -9.607548 | 9.375846 |
| Mo | 3.218285 | 10.349828 | 7.578116 |
| Mo | -3.218285 | -10.349828 | -7.578116 |
| Mo | 3.327814 | 10.221525 | -7.717269 |
| Mo | 3.615935 | -10.257344 | -7.523230 |
| Mo | -3.505104 | 10.120958 | -7.764678 |
| Mo | 3.505104 | -10.120958 | 7.764678 |
| Mo | -3.615935 | 10.257344 | 7.523230 |
| Mo | -3.327814 | -10.221525 | 7.717269 |
| Mo | 4.522690 | 11.164583 | 5.458183 |
| Mo | -4.522690 | -11.164583 | -5.458183 |
| Mo | 4.603825 | 11.073380 | -5.596853 |
| Mo | 4.915194 | -11.036006 | -5.387185 |
| Mo | -4.841901 | 10.928147 | -5.664055 |
| Mo | 4.841901 | -10.928147 | 5.664055 |
| Mo | -4.915194 | 11.036006 | 5.387185 |
| Mo | -4.603825 | -11.073380 | 5.596853 |
| Mo | 13.138899 | 0.205764 | 1.403463 |
| Mo | -13.138899 | -0.205764 | -1.403463 |
| Mo | 13.155852 | 0.184687 | -1.217979 |
| Mo | -13.155852 | -0.184687 | 1.217979 |
| Mo | 1.117829 | 13.167607 | -0.116034 |
| Mo | 1.499402 | -13.129024 | 0.140229 |
| Mo | -1.499402 | 13.129024 | -0.140229 |
| Mo | -1.117829 | -13.167607 | 0.116034 |
| O | 10.738479 | 10.698683 | -0.022278 |
| O | 11.041621 | -10.381942 | 0.169881 |
| O | -11.041621 | 10.381942 | -0.169881 |
| O | -10.738479 | -10.698683 | 0.022278 |
| O | 11.791213 | 3.795838 | 8.779706 |
| O | -11.791213 | -3.795838 | -8.779706 |
| O | 11.934603 | 3.652935 | -8.679440 |
| O | 12.034901 | -3.466667 | -8.617993 |
| O | -11.896872 | 3.293942 | -8.835435 |
| O | 11.896872 | -3.293942 | 8.835435 |
| O | -12.034901 | 3.466667 | 8.617993 |
| O | -11.934603 | -3.652935 | 8.679440 |
| O | 3.668276 | 11.497005 | -8.859274 |
| O | 3.998704 | -11.539351 | -8.644344 |
| O | -3.874920 | 11.382230 | -8.912944 |
| O | 3.874920 | -11.382230 | 8.912944 |
| O | -3.998704 | 11.539351 | 8.644344 |
| C | 5.261796 | -3.158139 | -8.304704 |
| C | -5.136051 | 3.015680 | -8.427957 |
| O | -3.668276 | -11.497005 | 8.859274 |
| O | 1.868292 | -14.835054 | 0.159123 |
| O | -9.054099 | -4.676583 | -3.971853 |
| C | 5.136051 | -3.015680 | 8.427957 |
| O | 5.191651 | 12.675447 | 6.020259 |
| O | 2.630797 | 11.323666 | 5.971003 |
| O | -2.630797 | -11.323666 | -5.971003 |
| O | 2.718964 | 11.225775 | -6.138162 |
| O | 3.036498 | -11.256493 | -5.927022 |
| O | -2.954407 | 11.144086 | -6.175453 |
| O | 2.954407 | -11.144086 | 6.175453 |
| O | -3.036498 | 11.256493 | 5.927022 |
| O | -2.718964 | -11.225775 | 6.138162 |
| O | -0.202787 | 12.994229 | 1.333419 |
| O | 0.202787 | -12.994229 | -1.333419 |
| O | -0.176439 | 12.969779 | -1.585151 |
| O | 0.176439 | -12.969779 | 1.585151 |
| O | 5.016472 | 9.919626 | 6.900065 |
| O | -5.016472 | -9.919626 | -6.900065 |
| O | 5.115634 | 9.802373 | -7.008803 |
| O | 5.389246 | -9.773551 | -6.819970 |
| O | -5.288762 | 9.640673 | -7.083918 |
| O | 5.288762 | -9.640673 | 7.083918 |
| O | -5.389246 | 9.773551 | 6.819970 |
| O | -5.115634 | -9.802373 | 7.008803 |
| O | 11.133526 | 6.220035 | 2.871014 |
| O | -11.133526 | -6.220035 | -2.871014 |
| O | 11.165232 | 6.176581 | -2.827124 |
| O | 11.337180 | -5.897990 | -2.715212 |
| O | -11.312512 | 5.847784 | -2.975450 |
| O | 11.312512 | -5.847784 | 2.975450 |
| O | -11.337180 | 5.897990 | 2.715212 |
| O | -11.165232 | -6.176581 | 2.827124 |
| O | 9.641318 | 7.133902 | 5.209006 |
| O | -9.641318 | -7.133902 | -5.209006 |
| O | 9.717706 | 7.043524 | -5.207647 |
| O | 9.919637 | -6.851514 | -5.082182 |
| O | -9.851313 | 6.756534 | -5.332969 |
| O | 9.851313 | -6.756534 | 5.332969 |
| O | -9.919637 | 6.851514 | 5.082182 |
| O | -9.717706 | -7.043524 | 5.207647 |
| O | 0.974843 | 8.215628 | 10.031778 |
| O | -0.974843 | -8.215628 | -10.031778 |
| O | 1.123772 | 8.038106 | -10.159716 |
| O | 1.355421 | -8.182158 | -10.009713 |
| O | -1.203942 | 8.004769 | -10.179009 |
| O | 1.203942 | -8.004769 | 10.179009 |
| O | -1.355421 | 8.182158 | 10.009713 |
| O | -1.123772 | -8.038106 | 10.159716 |
| O | 6.066976 | 11.372845 | 1.826838 |
| O | -6.066976 | -11.372845 | -1.826838 |
| O | 6.096449 | 11.347396 | -1.947979 |
| O | 6.417035 | -11.193171 | -1.734886 |
| O | -6.393572 | 11.159109 | -2.038504 |
| O | 6.393572 | -11.159109 | 2.038504 |
| O | -6.417035 | 11.193171 | 1.734886 |
| O | -6.096449 | -11.347396 | 1.947979 |
| O | 11.943178 | 0.220919 | 5.177065 |
| O | -11.943178 | -0.220919 | -5.177065 |
| O | 12.053811 | 0.129370 | -5.022565 |
| O | -12.053811 | -0.129370 | 5.022565 |
| O | 12.644953 | 1.594126 | 2.907905 |
| O | -12.644953 | -1.594126 | -2.907905 |
| O | 12.686834 | 1.546914 | -2.749577 |
| O | 12.724875 | -1.220280 | -2.726488 |
| O | -12.687099 | 1.173278 | -2.926585 |
| O | 12.687099 | -1.173278 | 2.926585 |
| O | -12.724875 | 1.220280 | 2.726488 |
| O | -12.686834 | -1.546914 | 2.749577 |
| O | 6.269883 | 10.579119 | 4.444941 |
| O | -6.269883 | -10.579119 | -4.444941 |
| O | 6.334755 | 10.508043 | -4.548043 |
| O | 6.630062 | -10.397728 | -4.352358 |
| O | -6.571289 | 10.307803 | -4.640807 |
| O | 6.571289 | -10.307803 | 4.640807 |
| O | -6.630062 | 10.397728 | 4.352358 |
| O | -6.334755 | -10.508043 | 4.548043 |
| O | 3.454505 | 8.835403 | 9.018633 |
| O | -3.454505 | -8.835403 | -9.018633 |
| O | 3.582317 | 8.679359 | -9.125025 |
| O | 3.832420 | -8.730322 | -8.957026 |
| O | -3.695263 | 8.573625 | -9.175019 |
| O | 3.695263 | -8.573625 | 9.175019 |
| O | -3.832420 | 8.730322 | 8.957026 |
| O | -3.582317 | -8.679359 | 9.125025 |
| O | 6.800792 | 5.372184 | 9.812569 |
| O | -6.800792 | -5.372184 | -9.812569 |
| O | 6.955611 | 5.204689 | -9.797585 |
| O | 7.104001 | -5.169316 | -9.707276 |
| O | -6.953997 | 5.008445 | -9.893532 |
| O | 6.953997 | -5.008445 | 9.893532 |
| O | -7.104001 | 5.169316 | 9.707276 |
| O | -6.955611 | -5.204689 | 9.797585 |
| O | 12.959227 | 1.651796 | 0.076044 |
| O | 13.002726 | -1.265691 | 0.104130 |
| O | -13.002726 | 1.265691 | -0.104130 |
| O | -12.959227 | -1.651796 | -0.076044 |
| O | 5.928367 | 3.016065 | 11.293635 |
| O | -5.928367 | -3.016065 | -11.293635 |
| O | 6.103948 | 2.818513 | -11.254633 |
| O | 6.185648 | -2.841415 | -11.208532 |
| O | -6.018450 | 2.651463 | -11.341725 |
| O | 6.018450 | -2.651463 | 11.341725 |
| O | -6.185648 | 2.841415 | 11.208532 |
| O | -6.103948 | -2.818513 | 11.254633 |
| O | -5.191651 | -12.675447 | -6.020259 |
| O | 5.282734 | 12.572198 | -6.180161 |
| C | -5.261796 | 3.158139 | 8.304704 |
| C | -5.175445 | -3.162441 | 8.354640 |
| C | 10.285388 | 0.154231 | 0.085181 |
| O | 9.111234 | 4.612965 | -3.921792 |
| O | 5.640434 | -12.524262 | -5.941841 |
| O | -5.560051 | 12.403842 | -6.258588 |
| O | 5.560051 | -12.403842 | 6.258588 |
| O | -5.640434 | 12.524262 | 5.941841 |
| O | -5.282734 | -12.572198 | 6.180161 |
| C | -10.285388 | -0.154231 | -0.085181 |
| O | -0.212825 | 8.016499 | 12.718089 |
| O | 0.212825 | -8.016499 | -12.718089 |
| O | -0.018242 | 7.783566 | -12.863486 |
| O | 0.018242 | -7.783566 | 12.863486 |
| O | 7.725891 | 12.905750 | -0.059361 |
| O | 8.094078 | -12.672410 | 0.176524 |
| O | -8.094078 | 12.672410 | -0.176524 |
| O | -7.725891 | -12.905750 | 0.059361 |
| O | 12.747455 | 0.254672 | 8.008582 |
| O | -12.747455 | -0.254672 | -8.008582 |
| O | 12.896307 | 0.117646 | -7.840127 |
| O | -12.896307 | -0.117646 | 7.840127 |
| O | 4.904419 | 12.056170 | -0.075291 |
| O | 5.250513 | -11.908989 | 0.150470 |
| O | -5.250513 | 11.908989 | -0.150470 |
| O | -4.904419 | -12.056170 | 0.075291 |
| O | 4.011170 | 11.920344 | 3.563904 |
| O | -4.011170 | -11.920344 | -3.563904 |
| O | 4.066899 | 11.865282 | -3.723465 |
| O | 4.401685 | -11.806627 | -3.499620 |
| O | -4.353636 | 11.734797 | -3.786602 |
| O | 4.353636 | -11.734797 | 3.786602 |
| O | -4.401685 | 11.806627 | 3.499620 |
| O | -4.066899 | -11.865282 | 3.723465 |
| O | 1.193559 | 10.174472 | 8.126209 |
| O | -1.193559 | -10.174472 | -8.126209 |
| O | 1.311258 | 10.035516 | -8.287888 |
| O | 1.596986 | -10.138664 | -8.100880 |
| O | -1.476319 | 9.994667 | -8.309319 |
| O | 1.476319 | -9.994667 | 8.309319 |
| O | -1.596986 | 10.138664 | 8.100880 |
| O | -1.311258 | -10.035516 | 8.287888 |
| O | 4.943635 | 14.178408 | 2.095440 |
| O | -4.943635 | -14.178408 | -2.095440 |
| O | 4.977274 | 14.147178 | -2.277437 |
| O | 5.380813 | -14.032440 | -2.012610 |
| O | -5.350281 | 13.991152 | -2.356663 |
| O | 5.350281 | -13.991152 | 2.356663 |
| O | -5.380813 | 14.032440 | 2.012610 |
| O | -4.977274 | -14.147178 | 2.277437 |
| O | -0.233058 | 10.967166 | 10.461882 |
| O | 0.233058 | -10.967166 | -10.461882 |
| O | -0.075003 | 10.779480 | -10.665612 |
| O | 0.075003 | -10.779480 | 10.665612 |
| O | 2.622822 | 12.735216 | 1.289555 |
| O | -2.622822 | -12.735216 | -1.289555 |
| O | 2.644859 | 12.714880 | -1.485484 |
| O | 3.009659 | -12.652683 | -1.240497 |
| O | -2.988397 | 12.625581 | -1.532762 |
| O | 2.988397 | -12.625581 | 1.532762 |
| O | -3.009659 | 12.652683 | 1.240497 |
| O | -2.644859 | -12.714880 | 1.485484 |
| O | 14.847520 | 0.234772 | 1.760204 |
| O | -14.847520 | -0.234772 | -1.760204 |
| O | 8.346441 | 6.496819 | 2.800635 |
| O | 14.869750 | 0.203374 | -1.547385 |
| C | -2.086281 | 6.197354 | 4.819727 |
| H | -1.755091 | 6.285729 | 5.855140 |
| H | -1.761405 | 5.332680 | 4.241576 |
| H | -3.226101 | 7.078641 | 3.257634 |
| C | -2.874695 | 7.136798 | 4.288838 |
| C | -3.242063 | 2.987978 | 6.863349 |
| H | -2.700944 | 3.637215 | 7.553195 |
| H | -2.719111 | 2.614843 | 5.982754 |
| H | -5.086208 | 2.019297 | 6.441938 |
| C | -4.516076 | 2.666598 | 7.110144 |
| C | -6.236863 | 4.857249 | 1.920986 |
| H | -6.327823 | 5.890675 | 1.584949 |
| H | -5.352712 | 4.291367 | 1.627054 |
| H | -7.136200 | 3.283695 | 3.033176 |
| C | -7.196120 | 4.313379 | 2.677621 |
| C | 1.852634 | 6.237841 | 4.854565 |
| H | 1.503328 | 6.313181 | 5.884912 |
| H | 1.560473 | 5.366655 | 4.268359 |
| H | 2.987020 | 7.157425 | 3.311198 |
| C | 2.620468 | 7.201765 | 4.337540 |
| C | -2.010423 | 6.103556 | -4.968878 |
| H | -1.658062 | 6.177937 | -5.998290 |
| H | -1.694779 | 5.248160 | -4.371749 |
| H | -3.182704 | 7.006388 | -3.443439 |
| C | -2.810430 | 7.049747 | -4.467809 |
| C | 1.915574 | 6.161144 | -4.948156 |
| H | 1.580560 | 6.222593 | -5.984251 |
| H | 1.614889 | 5.297733 | -4.354479 |
| H | 3.029256 | 7.100973 | -3.402214 |
| C | 2.677999 | 7.131184 | -4.434497 |
| C | -1.915574 | -6.161144 | 4.948156 |
| H | -1.580560 | -6.222593 | 5.984251 |
| H | -1.614889 | -5.297733 | 4.354479 |
| H | -3.029256 | -7.100973 | 3.402214 |
| C | -2.677999 | -7.131184 | 4.434497 |
| C | 2.010423 | -6.103556 | 4.968878 |
| H | 1.658062 | -6.177937 | 5.998290 |
| H | 1.694779 | -5.248160 | 4.371749 |
| H | 3.182704 | -7.006388 | 3.443439 |
| C | 2.810430 | -7.049747 | 4.467809 |
| C | -1.852634 | -6.237841 | -4.854565 |
| H | -1.503328 | -6.313181 | -5.884912 |
| H | -1.560473 | -5.366655 | -4.268359 |
| H | -2.987020 | -7.157425 | -3.311198 |
| C | -2.620468 | -7.201765 | -4.337540 |
| C | 2.086281 | -6.197354 | -4.819727 |
| H | 1.755091 | -6.285729 | -5.855140 |
| H | 1.761405 | -5.332680 | -4.241576 |
| H | 3.226101 | -7.078641 | -3.257634 |
| C | 2.874695 | -7.136798 | -4.288838 |
| C | 3.038062 | 3.081153 | 6.912098 |
| H | 2.462642 | 3.706026 | 7.596397 |
| H | 2.541628 | 2.689998 | 6.023684 |
| H | 4.923259 | 2.186617 | 6.510713 |
| C | 4.320786 | 2.809964 | 7.173561 |
| C | -3.153910 | 2.876199 | -6.931773 |
| H | -2.597369 | 3.517675 | -7.615954 |
| H | -2.653519 | 2.519767 | -6.031403 |
| H | -5.004946 | 1.906639 | -6.544640 |
| C | -4.419275 | 2.545256 | -7.207548 |
| C | 3.171725 | 2.964673 | -6.894814 |
| H | 2.609753 | 3.590142 | -7.588936 |
| H | 2.664378 | 2.591259 | -6.005175 |
| H | 5.041742 | 2.048945 | -6.472285 |
| C | 4.451396 | 2.671728 | -7.146193 |
| C | -3.171725 | -2.964673 | 6.894814 |
| H | -2.609753 | -3.590142 | 7.588936 |
| H | -2.664378 | -2.591259 | 6.005175 |
| H | -5.041742 | -2.048945 | 6.472285 |
| C | -4.451396 | -2.671728 | 7.146193 |
| C | 3.153910 | -2.876199 | 6.931773 |
| H | 2.597369 | -3.517675 | 7.615954 |
| H | 2.653519 | -2.519767 | 6.031403 |
| H | 5.004946 | -1.906639 | 6.544640 |
| C | 4.419275 | -2.545256 | 7.207548 |
| C | -3.038062 | -3.081153 | -6.912098 |
| H | -2.462642 | -3.706026 | -7.596397 |
| H | -2.541628 | -2.689998 | -6.023684 |
| H | -4.923259 | -2.186617 | -6.510713 |
| C | -4.320786 | -2.809964 | -7.173561 |
| C | 3.242063 | -2.987978 | -6.863349 |
| H | 2.700944 | -3.637215 | -7.553195 |
| H | 2.719111 | -2.614843 | -5.982754 |
| H | 5.086208 | -2.019297 | -6.441938 |
| C | 4.516076 | -2.666598 | -7.110144 |
| C | 6.066540 | 5.016648 | 2.011427 |
| H | 6.123517 | 6.056117 | 1.685119 |
| H | 5.204939 | 4.422071 | 1.707388 |
| H | 7.014597 | 3.469026 | 3.117399 |
| C | 7.039893 | 4.502367 | 2.769606 |
| C | -6.218934 | 4.811864 | -2.082702 |
| H | -6.310751 | 5.851967 | -1.767049 |
| H | -5.340427 | 4.249086 | -1.767093 |
| H | -7.108978 | 3.221468 | -3.176393 |
| C | -7.169715 | 4.258010 | -2.842054 |
| C | 6.090864 | 4.994319 | -2.017016 |
| H | 6.153561 | 6.035783 | -1.698247 |
| H | 5.221687 | 4.409815 | -1.716270 |
| H | 7.041798 | 3.428361 | -3.096103 |
| C | 7.068625 | 4.465795 | -2.760282 |
| C | -6.090864 | -4.994319 | 2.017016 |
| H | -6.153561 | -6.035783 | 1.698247 |
| H | -5.221687 | -4.409815 | 1.716270 |
| H | -7.041798 | -3.428361 | 3.096103 |
| C | -7.068625 | -4.465795 | 2.760282 |
| C | 6.218934 | -4.811864 | 2.082702 |
| H | 6.310751 | -5.851967 | 1.767049 |
| H | 5.340427 | -4.249086 | 1.767093 |
| H | 7.108978 | -3.221468 | 3.176393 |
| C | 7.169715 | -4.258010 | 2.842054 |
| C | -6.066540 | -5.016648 | -2.011427 |
| H | -6.123517 | -6.056117 | -1.685119 |
| H | -5.204939 | -4.422071 | -1.707388 |
| H | -7.014597 | -3.469026 | -3.117399 |
| C | -7.039893 | -4.502367 | -2.769606 |
| C | 6.236863 | -4.857249 | -1.920986 |
| H | 6.327823 | -5.890675 | -1.584949 |
| H | 5.352712 | -4.291367 | -1.627054 |
| H | 7.136200 | -3.283695 | -3.033176 |
| C | 7.196120 | -4.313379 | -2.677621 |
| C | 0.980155 | 8.065738 | -0.003798 |
| H | 1.951982 | 8.560871 | 0.025479 |
| H | 0.951426 | 6.976079 | 0.021219 |
| H | -1.127519 | 8.331457 | -0.092060 |
| C | -0.139571 | 8.794009 | -0.065609 |
| C | -0.980155 | -8.065738 | 0.003798 |
| H | -1.951982 | -8.560871 | -0.025479 |
| H | -0.951426 | -6.976079 | -0.021219 |
| H | 1.127519 | -8.331457 | 0.092060 |
| C | 0.139571 | -8.794009 | 0.065609 |
| C | 0.033107 | 0.983056 | -8.089688 |
| H | 0.023606 | 1.962895 | -8.568400 |
| H | 0.022420 | 0.935624 | -7.000919 |
| H | 0.067090 | -1.119629 | -8.390226 |
| C | 0.057753 | -0.124878 | -8.837408 |
| C | -0.033107 | -0.983056 | 8.089688 |
| H | -0.023606 | -1.962895 | 8.568400 |
| H | -0.022420 | -0.935624 | 7.000919 |
| H | -0.067090 | 1.119629 | 8.390226 |
| C | -0.057753 | 0.124878 | 8.837408 |
| C | -8.046688 | -0.121383 | -1.164265 |
| H | -8.525404 | -0.139215 | -2.144544 |
| H | -6.957772 | -0.100206 | -1.119011 |
| H | -8.351734 | -0.108143 | 0.940679 |
| C | -8.794499 | -0.126307 | -0.056646 |
| C | 8.046688 | 0.121383 | 1.164265 |
| H | 8.525404 | 0.139215 | 2.144544 |
| H | 6.957772 | 0.100206 | 1.119011 |
| H | 8.351734 | 0.108143 | -0.940679 |
| C | 8.794499 | 0.126307 | 0.056646 |
MOLECULAR INFO
| Charge: | -42 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Minimum Radius for new sphere (RMINSOLV) | 0.50000 | Å |
| Overlapping Factor (OFAC) | 0.80000 | |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-10 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.25 |
| System | 0.15 |
| Elapsed | 0.72 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.41 |
| System | 0.08 |
| Elapsed | 0.56 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.34 |
| System | 0.14 |
| Elapsed | 0.53 |
Input file
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 | 0.00000000 |
Timing
| Factor | |
|---|---|
| Cpu | 0.35 |
| System | 0.13 |
| Elapsed | 0.56 |
Input file
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -4424.9032 | eV |
| Kinetic Energy | -1178.4929 | eV |
| Coulomb (Steric+OrbInt) Energy | 4931.6288 | eV |
| XC Energy | -4246.0600 | eV |
| Solvation | -800.4325 | eV |
| Total Bonding Energy | -5718.2598 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00015180837721 |
| Orthogonalized Fragments: | 0.06507799108495 |
| SCF: | 0.05940321711014 |
MOs / SFO gross populations
AllHomo/Lumo range:
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.33930462 | 5.72348731 | 6.14821318 | 28.82638568 | -2.47747915 | -13.48708106 |
Timing
| Factor | |
|---|---|
| Cpu | 602175.11 |
| System | 400893.58 |
| Elapsed | 1219829.09 |
Input file
Report data
This HTML file
