GENERAL INFO
| Title: | mo84_0h |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95292 |
| Program: | AMS 2021.101 |
| Author: | Garay Ruiz, Diego |
| Formula: | C48H96Mo84O248S48 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 524 | |||
|---|---|---|---|
| mo84_0h | |||
| Mo | -5.617762 | 8.396310 | -6.181851 |
| Mo | -7.116960 | 8.978390 | -3.783971 |
| Mo | -7.726236 | 6.209264 | -1.874565 |
| Mo | -7.075253 | 9.043425 | 0.000349 |
| S | -4.900480 | 8.224615 | -3.964018 |
| S | -8.011013 | 8.789956 | -5.998273 |
| O | -5.290124 | 10.045967 | -6.600905 |
| O | -7.668857 | 6.780244 | -3.723972 |
| O | -6.388207 | 6.386919 | -6.388524 |
| O | -6.905964 | 10.683103 | -3.627637 |
| O | -6.996002 | 8.356052 | 1.802817 |
| O | -9.226668 | 9.192322 | -3.240318 |
| O | -8.719275 | 4.781738 | -1.826868 |
| O | -6.086395 | 5.580871 | -1.716297 |
| O | -7.895730 | 6.883141 | 0.000431 |
| O | -9.731206 | 7.363801 | -1.974025 |
| O | -5.856433 | 10.296976 | 0.000133 |
| O | -8.567531 | 9.946427 | 0.000509 |
| O | -4.911147 | 7.455810 | 0.000239 |
| C | -10.009600 | 8.468195 | -2.523844 |
| C | -11.407071 | 9.022248 | -2.313211 |
| H | -12.137181 | 8.205645 | -2.265917 |
| H | -11.677942 | 9.733354 | -3.101345 |
| H | -11.420639 | 9.546419 | -1.346578 |
| Mo | -6.180620 | 5.615564 | -8.397195 |
| Mo | -3.782505 | 7.114004 | -8.979053 |
| Mo | -1.874144 | 7.724214 | -6.209394 |
| Mo | 0.001003 | 7.072884 | -9.043475 |
| S | -3.962945 | 4.898031 | -8.224194 |
| S | -5.996757 | 8.008646 | -8.791977 |
| O | -6.598810 | 5.287153 | -10.046933 |
| O | -3.723425 | 7.667121 | -6.780873 |
| O | -3.625676 | 6.902122 | -10.683603 |
| O | 1.803612 | 6.994373 | -8.356356 |
| O | -3.238276 | 9.223465 | -9.193717 |
| O | -1.826552 | 8.717394 | -4.781959 |
| O | -1.716300 | 6.084493 | -5.580681 |
| O | 0.001057 | 7.893203 | -6.883158 |
| O | -1.973753 | 9.728872 | -7.364286 |
| O | 0.001317 | 5.853727 | -10.296692 |
| O | 0.000408 | 8.564964 | -9.946804 |
| O | 0.001506 | 4.909118 | -7.455266 |
| C | -2.522576 | 10.006809 | -8.469295 |
| C | -2.307293 | 11.402280 | -9.026513 |
| H | -2.252321 | 12.133605 | -8.211502 |
| H | -3.097326 | 11.675987 | -9.734463 |
| H | -1.343197 | 11.409639 | -9.555411 |
| Mo | -8.397147 | 6.179607 | -5.618110 |
| Mo | -8.978023 | 3.780351 | -7.115434 |
| Mo | -6.208171 | 1.871868 | -7.723497 |
| Mo | -9.042155 | -0.003227 | -7.072168 |
| S | -8.224127 | 3.962385 | -4.899239 |
| S | -8.790769 | 5.994103 | -8.011293 |
| O | -10.047077 | 6.598009 | -5.290920 |
| O | -6.779557 | 3.721105 | -7.667583 |
| O | -10.682628 | 3.623393 | -6.904108 |
| O | -8.355207 | -1.805851 | -6.992824 |
| O | -9.191661 | 3.234917 | -9.224676 |
| O | -4.780527 | 1.823958 | -8.716359 |
| O | -5.579561 | 1.714708 | -6.083587 |
| O | -6.881836 | -0.003507 | -7.891689 |
| O | -7.362409 | 1.969494 | -9.728624 |
| O | -10.295649 | -0.002967 | -5.853274 |
| O | -9.945228 | -0.003304 | -8.564405 |
| O | -7.454049 | -0.001950 | -4.907269 |
| C | -8.467416 | 2.518031 | -10.007113 |
| C | -9.023930 | 2.302846 | -11.402886 |
| H | -8.208473 | 2.245121 | -12.133498 |
| H | -9.729624 | 3.094457 | -11.677883 |
| H | -9.555365 | 1.340155 | -11.409750 |
| Mo | -5.618203 | 8.397141 | 6.182219 |
| Mo | -7.116791 | 8.979017 | 3.784170 |
| Mo | -7.726434 | 6.209374 | 1.875607 |
| S | -4.900599 | 8.224669 | 3.964552 |
| S | -8.011327 | 8.791823 | 5.998412 |
| O | -5.290053 | 10.046855 | 6.600798 |
| O | -7.669204 | 6.780784 | 3.724908 |
| O | -6.389185 | 6.388565 | 6.389693 |
| O | -6.905252 | 10.683606 | 3.627255 |
| O | -6.996442 | 8.356111 | -1.802226 |
| O | -9.226438 | 9.192946 | 3.240229 |
| O | -8.719532 | 4.781886 | 1.828207 |
| O | -6.086652 | 5.580831 | 1.717604 |
| O | -9.731631 | 7.363624 | 1.975406 |
| C | -10.009729 | 8.468424 | 2.524584 |
| C | -11.406663 | 9.023294 | 2.312668 |
| H | -12.137209 | 8.207113 | 2.264827 |
| H | -11.677853 | 9.734669 | 3.100459 |
| H | -11.418999 | 9.547325 | 1.345959 |
| Mo | -6.181974 | 5.617815 | 8.398798 |
| Mo | -3.783004 | 7.115512 | 8.979778 |
| Mo | -1.874575 | 7.723935 | 6.209877 |
| Mo | 0.000592 | 7.072950 | 9.043800 |
| S | -3.964621 | 4.899330 | 8.225646 |
| S | -5.996908 | 8.010902 | 8.792748 |
| O | -6.600301 | 5.290187 | 10.048652 |
| O | -3.723795 | 7.667738 | 6.781422 |
| O | -3.625705 | 6.903967 | 10.684332 |
| O | 1.803148 | 6.993854 | 8.356538 |
| O | -3.238242 | 9.224896 | 9.193480 |
| O | -1.827076 | 8.717013 | 4.782369 |
| O | -1.717059 | 6.083991 | 5.581485 |
| O | 0.000631 | 7.892676 | 6.883428 |
| O | -1.972819 | 9.729092 | 7.364279 |
| O | 0.000654 | 5.853992 | 10.297223 |
| O | 0.000556 | 8.565143 | 9.946935 |
| O | 0.000758 | 4.907956 | 7.455250 |
| C | -2.521612 | 10.007536 | 8.469163 |
| C | -2.306077 | 11.403077 | 9.026141 |
| H | -2.247967 | 12.133917 | 8.210903 |
| H | -3.097812 | 11.678144 | 9.731688 |
| H | -1.343546 | 11.409513 | 9.557830 |
| Mo | 6.183347 | 5.617304 | -8.397653 |
| Mo | 3.784875 | 7.115530 | -8.979360 |
| Mo | 1.876420 | 7.724606 | -6.209622 |
| S | 3.965742 | 4.899452 | -8.224957 |
| S | 5.999044 | 8.010351 | -8.792034 |
| O | 6.601855 | 5.288943 | -10.047304 |
| O | 3.725603 | 7.668156 | -6.781048 |
| O | 6.390748 | 6.388448 | -6.388657 |
| O | 3.628138 | 6.904034 | -10.683967 |
| O | -1.801334 | 6.993079 | -8.355922 |
| O | 3.240357 | 9.224996 | -9.193217 |
| O | 1.828760 | 8.717710 | -4.782146 |
| O | 1.718760 | 6.084681 | -5.581245 |
| O | 1.974768 | 9.729506 | -7.364220 |
| C | 2.523896 | 10.007835 | -8.468982 |
| C | 2.309706 | 11.403892 | -9.025201 |
| H | 2.254554 | 12.134568 | -8.209622 |
| H | 3.100367 | 11.677757 | -9.732384 |
| H | 1.345982 | 11.412234 | -9.554768 |
| Mo | -8.397395 | -6.185305 | -5.615192 |
| Mo | -8.978423 | -3.787086 | -7.114028 |
| Mo | -6.208668 | -1.878892 | -7.722678 |
| S | -8.224832 | -3.967644 | -4.897558 |
| S | -8.791098 | -6.001401 | -8.008469 |
| O | -10.047236 | -6.603624 | -5.287532 |
| O | -6.780457 | -3.728122 | -7.666167 |
| O | -6.388312 | -6.393202 | -6.385665 |
| O | -10.683098 | -3.630189 | -6.903079 |
| O | -8.354764 | 1.799276 | -6.993286 |
| O | -9.192341 | -3.242643 | -9.223567 |
| O | -4.781164 | -1.831501 | -8.715762 |
| O | -5.580286 | -1.721332 | -6.082794 |
| O | -7.362742 | -1.977947 | -9.728176 |
| C | -8.467823 | -2.526452 | -10.006417 |
| C | -9.022648 | -2.314566 | -11.403379 |
| H | -8.206314 | -2.258853 | -12.133147 |
| H | -9.728304 | -3.106588 | -11.677270 |
| H | -9.553771 | -1.351710 | -11.413233 |
| Mo | -8.398431 | 6.181523 | 5.619129 |
| Mo | -8.980387 | 3.783420 | 7.117927 |
| Mo | -6.211048 | 1.874311 | 7.726700 |
| Mo | -9.045002 | -0.000757 | 7.075809 |
| S | -8.226431 | 3.963829 | 4.901530 |
| S | -8.792088 | 5.997581 | 8.012418 |
| O | -10.048111 | 6.600442 | 5.291524 |
| O | -6.782113 | 3.723695 | 7.669928 |
| O | -10.685064 | 3.627051 | 6.906714 |
| O | -8.357881 | -1.803421 | 6.996930 |
| O | -9.194291 | 3.239350 | 9.227433 |
| O | -4.783711 | 1.826382 | 8.719996 |
| O | -5.582430 | 1.716341 | 6.086932 |
| O | -6.885027 | -0.000736 | 7.895813 |
| O | -7.365314 | 1.973946 | 9.732239 |
| O | -10.298225 | -0.000599 | 5.856642 |
| O | -9.948415 | -0.000733 | 8.567844 |
| O | -7.456823 | -0.001213 | 4.911672 |
| C | -8.470014 | 2.523172 | 10.010496 |
| C | -9.026573 | 2.309059 | 11.406444 |
| H | -8.211122 | 2.252937 | 12.137180 |
| H | -9.733040 | 3.100312 | 11.680457 |
| H | -9.557097 | 1.345859 | 11.414507 |
| Mo | 6.183019 | 5.617987 | 8.398807 |
| Mo | 3.784251 | 7.115736 | 8.980113 |
| Mo | 1.875991 | 7.724211 | 6.210068 |
| S | 3.965664 | 4.899568 | 8.225955 |
| S | 5.998185 | 8.011110 | 8.792892 |
| O | 6.601489 | 5.290365 | 10.048629 |
| O | 3.725216 | 7.668064 | 6.781744 |
| O | 6.390209 | 6.388740 | 6.389853 |
| O | 3.627273 | 6.904178 | 10.684690 |
| O | -1.801888 | 6.993861 | 8.356451 |
| O | 3.239114 | 9.224933 | 9.194139 |
| O | 1.828331 | 8.717543 | 4.782744 |
| O | 1.718795 | 6.084521 | 5.581034 |
| O | 1.974449 | 9.729515 | 7.364569 |
| C | 2.522848 | 10.007758 | 8.469690 |
| C | 2.306466 | 11.402927 | 9.027286 |
| H | 2.248268 | 12.134128 | 8.212402 |
| H | 3.097744 | 11.677984 | 9.733333 |
| H | 1.343703 | 11.408667 | 9.558633 |
| Mo | 8.399194 | 6.181667 | 5.619237 |
| Mo | 8.980857 | 3.783320 | 7.117695 |
| Mo | 6.211851 | 1.874374 | 7.727293 |
| Mo | 9.045805 | -0.000710 | 7.076582 |
| S | 8.226548 | 3.964031 | 4.901440 |
| S | 8.793255 | 5.997474 | 8.012383 |
| O | 10.048942 | 6.600309 | 5.291502 |
| O | 6.782936 | 3.723758 | 7.669974 |
| O | 10.685469 | 3.626513 | 6.906163 |
| O | 8.358994 | -1.803473 | 6.998159 |
| O | 9.195237 | 3.239335 | 9.227364 |
| O | 4.784517 | 1.826912 | 8.720635 |
| O | 5.582908 | 1.716164 | 6.087642 |
| O | 6.885707 | -0.000732 | 7.896659 |
| O | 7.366098 | 1.974251 | 9.732720 |
| O | 10.299189 | -0.000711 | 5.857590 |
| O | 9.949072 | -0.000148 | 8.568711 |
| O | 7.457783 | -0.000723 | 4.912350 |
| C | 8.471188 | 2.523001 | 10.010510 |
| C | 9.027136 | 2.310442 | 11.406931 |
| H | 8.211378 | 2.254314 | 12.137308 |
| H | 9.732971 | 3.102362 | 11.680656 |
| H | 9.558329 | 1.347609 | 11.415892 |
| Mo | -8.398491 | -6.183612 | 5.622182 |
| Mo | -8.980807 | -3.784684 | 7.119149 |
| Mo | -6.211203 | -1.875932 | 7.727589 |
| S | -8.226153 | -3.966440 | 4.903239 |
| S | -8.793106 | -5.998405 | 8.015182 |
| O | -10.048010 | -6.602833 | 5.293996 |
| O | -6.782509 | -3.725161 | 7.671799 |
| O | -6.389748 | -6.390445 | 6.393327 |
| O | -10.685400 | -3.628348 | 6.907205 |
| O | -8.357747 | 1.801892 | 6.996997 |
| O | -9.195133 | -3.238874 | 9.228114 |
| O | -4.783809 | -1.827807 | 8.720768 |
| O | -5.582616 | -1.718731 | 6.087709 |
| O | -7.366064 | -1.973336 | 9.732517 |
| C | -8.471417 | -2.521435 | 10.010556 |
| C | -9.029674 | -2.304172 | 11.405313 |
| H | -8.215180 | -2.245483 | 12.136913 |
| H | -9.735914 | -3.095219 | 11.680534 |
| H | -9.560941 | -1.341361 | 11.409997 |
| Mo | -5.618157 | -8.402240 | -6.178314 |
| Mo | -7.116857 | -8.983088 | -3.779750 |
| Mo | -7.724814 | -6.213011 | -1.871616 |
| Mo | -7.074363 | -9.046464 | 0.004220 |
| S | -4.900352 | -8.229641 | -3.960696 |
| S | -8.011407 | -8.795719 | -5.993965 |
| O | -5.290946 | -10.052187 | -6.596669 |
| O | -7.668345 | -6.784423 | -3.720871 |
| O | -6.905986 | -10.687720 | -3.622551 |
| O | -6.994789 | -8.359293 | 1.806708 |
| O | -9.226464 | -9.196094 | -3.235758 |
| O | -8.718023 | -4.785590 | -1.823691 |
| O | -6.085090 | -5.584133 | -1.714153 |
| O | -7.893554 | -6.886510 | 0.003864 |
| O | -9.730793 | -7.366614 | -1.970781 |
| O | -5.855426 | -10.299925 | 0.003877 |
| O | -8.566572 | -9.949588 | 0.004556 |
| O | -4.908952 | -7.458495 | 0.003708 |
| C | -10.009471 | -8.471151 | -2.520151 |
| C | -11.406043 | -9.026476 | -2.306918 |
| H | -12.136467 | -8.210437 | -2.255128 |
| H | -11.678875 | -9.735507 | -3.096272 |
| H | -11.416383 | -9.553530 | -1.341842 |
| Mo | 5.620153 | 8.397168 | -6.181692 |
| Mo | 7.118743 | 8.979114 | -3.783607 |
| Mo | 7.728125 | 6.209936 | -1.874468 |
| Mo | 7.076600 | 9.044015 | 0.000260 |
| S | 4.902422 | 8.225080 | -3.964053 |
| S | 8.013327 | 8.791465 | -5.997783 |
| O | 5.292325 | 10.046877 | -6.600571 |
| O | 7.671066 | 6.781248 | -3.723970 |
| O | 6.907483 | 10.683768 | -3.626834 |
| O | 6.997785 | 8.356955 | 1.802951 |
| O | 9.228425 | 9.193222 | -3.239519 |
| O | 8.721377 | 4.782558 | -1.826674 |
| O | 6.088512 | 5.580834 | -1.716947 |
| O | 7.897085 | 6.883880 | 0.000499 |
| O | 9.733451 | 7.364058 | -1.974431 |
| O | 5.857732 | 10.297528 | 0.000232 |
| O | 8.568819 | 9.947119 | 0.000055 |
| O | 4.912380 | 7.456135 | -0.000353 |
| C | 10.011717 | 8.468626 | -2.523966 |
| C | 11.408840 | 9.023190 | -2.312380 |
| H | 12.139382 | 8.206886 | -2.266141 |
| H | 11.679511 | 9.735465 | -3.099536 |
| H | 11.422039 | 9.545971 | -1.345023 |
| Mo | -6.181150 | -5.622654 | -8.394939 |
| Mo | -3.782936 | -7.121317 | -8.976484 |
| Mo | -1.874341 | -7.731441 | -6.206799 |
| Mo | 0.000684 | -7.079770 | -9.041308 |
| S | -3.963436 | -4.905067 | -8.222410 |
| S | -5.997178 | -8.015892 | -8.788593 |
| O | -6.599507 | -5.294970 | -10.044752 |
| O | -3.723479 | -7.674161 | -6.778321 |
| O | -3.626723 | -6.910043 | -10.681167 |
| O | 1.802937 | -7.000450 | -8.353628 |
| O | -3.238278 | -9.230747 | -9.191085 |
| O | -1.826773 | -8.724593 | -4.779362 |
| O | -1.716201 | -6.091618 | -5.578407 |
| O | 0.000621 | -7.900652 | -6.880766 |
| O | -1.973095 | -9.735744 | -7.361957 |
| O | 0.000771 | -5.860859 | -10.294750 |
| O | 0.000686 | -8.572047 | -9.944307 |
| H | -0.765213 | -5.154717 | 6.876794 |
| C | -2.521787 | -10.013712 | -8.467038 |
| C | -2.305273 | -11.408742 | -9.024919 |
| H | -2.247706 | -12.140198 | -8.210221 |
| H | -3.096089 | -11.683458 | -9.731605 |
| H | -1.342114 | -11.414368 | -9.555581 |
| Mo | 8.399370 | -6.183368 | 5.622838 |
| Mo | 8.981730 | -3.784858 | 7.120543 |
| Mo | 6.211943 | -1.875875 | 7.728311 |
| S | 8.227863 | -3.966005 | 4.904288 |
| S | 8.793251 | -5.998706 | 8.016031 |
| O | 10.048934 | -6.602791 | 5.295222 |
| O | 6.783368 | -3.725123 | 7.672623 |
| O | 6.390250 | -6.390146 | 6.393425 |
| O | 10.686454 | -3.628920 | 6.909374 |
| O | 8.358211 | 1.801813 | 6.997274 |
| O | 9.195500 | -3.239330 | 9.229651 |
| O | 4.784411 | -1.827744 | 8.721282 |
| O | 5.583810 | -1.718699 | 6.088278 |
| O | 7.366525 | -1.973449 | 9.733281 |
| C | 8.471422 | -2.522123 | 10.011930 |
| C | 9.028476 | -2.305826 | 11.407323 |
| H | 8.213332 | -2.249015 | 12.138352 |
| H | 9.735447 | -3.096344 | 11.682151 |
| H | 9.558509 | -1.342341 | 11.413646 |
| Mo | 8.399925 | 6.181179 | -5.617974 |
| Mo | 8.981044 | 3.782106 | -7.115559 |
| Mo | 6.210565 | 1.874050 | -7.722556 |
| Mo | 9.043872 | -0.001710 | -7.071277 |
| S | 8.227468 | 3.963942 | -4.899271 |
| S | 8.793444 | 5.995931 | -8.011252 |
| O | 10.049758 | 6.599822 | -5.290730 |
| O | 6.782480 | 3.723168 | -7.667591 |
| O | 10.685704 | 3.625380 | -6.904474 |
| O | 8.356405 | -1.804197 | -6.991629 |
| O | 9.194494 | 3.236079 | -9.224462 |
| O | 4.783131 | 1.825844 | -8.715695 |
| O | 5.581865 | 1.717834 | -6.082649 |
| O | 6.883804 | -0.001402 | -7.890192 |
| O | 7.365090 | 1.970689 | -9.727911 |
| O | 10.297181 | -0.001672 | -5.852177 |
| O | 9.947157 | -0.002429 | -8.563373 |
| O | 7.455989 | -0.000549 | -4.906391 |
| C | 8.470097 | 2.519035 | -10.006656 |
| C | 9.026755 | 2.303214 | -11.402281 |
| H | 8.211339 | 2.243860 | -12.132790 |
| H | 9.731528 | 3.095399 | -11.678004 |
| H | 9.559387 | 1.341174 | -11.408302 |
| Mo | 5.619248 | 8.397668 | 6.182477 |
| Mo | 7.118090 | 8.979705 | 3.784436 |
| Mo | 7.727501 | 6.210132 | 1.875665 |
| S | 4.901850 | 8.225346 | 3.964719 |
| S | 8.012391 | 8.791971 | 5.998705 |
| O | 5.291214 | 10.047364 | 6.601124 |
| O | 7.670312 | 6.781281 | 3.724884 |
| O | 6.906555 | 10.684303 | 3.627739 |
| O | 6.997489 | 8.356435 | -1.802125 |
| O | 9.227726 | 9.193576 | 3.240758 |
| O | 8.720672 | 4.782694 | 1.828233 |
| O | 6.087588 | 5.581973 | 1.717130 |
| O | 9.732349 | 7.364836 | 1.974816 |
| C | 10.010681 | 8.469386 | 2.524346 |
| C | 11.407082 | 9.025096 | 2.311094 |
| H | 12.137843 | 8.209301 | 2.259991 |
| H | 11.679480 | 9.734709 | 3.100072 |
| H | 11.417341 | 9.551472 | 1.345654 |
| Mo | -5.618377 | -8.399257 | 6.186493 |
| Mo | -7.116463 | -8.981882 | 3.788232 |
| Mo | -7.724812 | -6.212423 | 1.878904 |
| S | -4.900372 | -8.227292 | 3.969024 |
| S | -8.011421 | -8.794003 | 6.002225 |
| O | -5.289978 | -10.048713 | 6.605756 |
| O | -7.668612 | -6.783429 | 3.728289 |
| O | -6.904651 | -10.686477 | 3.631737 |
| O | -6.995632 | -8.359433 | -1.798653 |
| O | -9.225630 | -9.195582 | 3.243433 |
| O | -8.717612 | -4.784758 | 1.830709 |
| O | -6.084774 | -5.584373 | 1.721255 |
| O | -9.729758 | -7.366969 | 1.977222 |
| C | -10.008223 | -8.471668 | 2.526401 |
| C | -11.403999 | -9.028254 | 2.311370 |
| H | -12.135089 | -8.212915 | 2.258039 |
| H | -11.677383 | -9.737209 | 3.100589 |
| H | -11.412200 | -9.555710 | 1.346477 |
| Mo | 6.182222 | -5.620886 | -8.394188 |
| Mo | 3.784521 | -7.120181 | -8.975797 |
| Mo | 1.875523 | -7.730826 | -6.206644 |
| S | 3.964286 | -4.903866 | -8.221565 |
| S | 5.998985 | -8.013958 | -8.788396 |
| O | 6.600554 | -5.292644 | -10.043913 |
| O | 3.724955 | -7.672586 | -6.777731 |
| O | 6.389533 | -6.391697 | -6.385175 |
| O | 3.627749 | -6.908947 | -10.680442 |
| O | -1.801604 | -7.000299 | -8.353900 |
| O | 3.241556 | -9.230189 | -9.189895 |
| O | 1.827999 | -8.723500 | -4.778857 |
| O | 1.716847 | -6.090931 | -5.578560 |
| O | 1.976848 | -9.735657 | -7.360554 |
| C | 2.526983 | -10.013947 | -8.464859 |
| C | 2.315619 | -11.411087 | -9.019408 |
| H | 2.270478 | -12.141701 | -8.203110 |
| H | 3.102333 | -11.681290 | -9.732345 |
| H | 1.347827 | -11.424829 | -9.541371 |
| Mo | -6.182760 | -5.619066 | 8.401990 |
| Mo | -3.783846 | -7.116316 | 8.984115 |
| Mo | -1.875306 | -7.724506 | 6.214124 |
| Mo | 0.000008 | -7.073236 | 9.047766 |
| S | -3.965489 | -4.900402 | 8.229469 |
| S | -5.997673 | -8.011996 | 8.796863 |
| O | -6.601713 | -5.290650 | 10.051541 |
| O | -3.724576 | -7.668796 | 6.785641 |
| O | -3.627119 | -6.904427 | 10.688674 |
| O | 1.802719 | -6.994268 | 8.360588 |
| O | -3.238317 | -9.225282 | 9.198084 |
| O | -1.827191 | -8.717503 | 4.786590 |
| O | -1.718381 | -6.084602 | 5.585560 |
| O | 0.000059 | -7.892606 | 6.887635 |
| O | -1.973479 | -9.729759 | 7.368589 |
| O | 0.000202 | -5.854131 | 10.301056 |
| O | -0.000000 | -8.565329 | 9.951090 |
| O | -0.000011 | -4.908271 | 7.459339 |
| C | -2.521758 | -10.007981 | 8.473771 |
| C | -2.307208 | -11.403881 | 9.030197 |
| H | -2.249402 | -12.134369 | 8.214674 |
| H | -3.099087 | -11.678647 | 9.735667 |
| H | -1.344684 | -11.411198 | 9.562008 |
| Mo | 8.398737 | -6.183979 | -5.614545 |
| Mo | 8.979472 | -3.785336 | -7.112803 |
| Mo | 6.209964 | -1.876879 | -7.721297 |
| S | 8.225442 | -3.966476 | -4.896550 |
| S | 8.792307 | -5.999406 | -8.007809 |
| O | 10.048671 | -6.602072 | -5.286968 |
| O | 6.780935 | -3.726194 | -7.664870 |
| O | 10.684078 | -3.628249 | -6.901433 |
| O | 8.357307 | 1.801145 | -6.992705 |
| O | 9.193086 | -3.241063 | -9.222278 |
| O | 4.782276 | -1.829104 | -8.714098 |
| O | 5.581833 | -1.718774 | -6.081326 |
| O | 7.363708 | -1.976168 | -9.727061 |
| C | 8.468810 | -2.524683 | -10.005174 |
| C | 9.025884 | -2.309726 | -11.400776 |
| H | 8.210693 | -2.250468 | -12.131533 |
| H | 9.730522 | -3.102236 | -11.675896 |
| H | 9.558830 | -1.347847 | -11.407131 |
| Mo | 5.618908 | -8.398588 | 6.186301 |
| Mo | 7.117589 | -8.981048 | 3.788339 |
| Mo | 7.726903 | -6.211842 | 1.879240 |
| Mo | 7.076073 | -9.045795 | 0.004333 |
| S | 4.901385 | -8.226530 | 3.968608 |
| S | 8.011892 | -8.793701 | 6.002618 |
| O | 5.290374 | -10.048101 | 6.605344 |
| O | 7.669981 | -6.782875 | 3.728734 |
| O | 6.905861 | -10.685608 | 3.631326 |
| O | 6.996803 | -8.358751 | -1.798308 |
| O | 9.227321 | -9.195039 | 3.244803 |
| O | 8.720238 | -4.784533 | 1.831320 |
| O | 6.087170 | -5.583123 | 1.721331 |
| O | 7.896097 | -6.885693 | 0.004061 |
| O | 9.732296 | -7.366035 | 1.979406 |
| O | 5.857203 | -10.299300 | 0.004569 |
| O | 8.568309 | -9.948853 | 0.004316 |
| O | 4.911461 | -7.458028 | 0.004256 |
| C | 10.010656 | -8.470390 | 2.529279 |
| C | 11.407510 | -9.025438 | 2.317210 |
| H | 12.138106 | -8.209304 | 2.268722 |
| H | 11.678949 | -9.736258 | 3.105440 |
| H | 11.419549 | -9.550060 | 1.350872 |
| Mo | 6.183071 | -5.618901 | 8.402409 |
| Mo | 3.783900 | -7.116086 | 8.983895 |
| Mo | 1.875486 | -7.724150 | 6.214089 |
| S | 3.965819 | -4.900147 | 8.229235 |
| S | 5.997679 | -8.011846 | 8.796886 |
| O | 6.601549 | -5.290717 | 10.052101 |
| O | 3.724700 | -7.668431 | 6.785314 |
| O | 3.626958 | -6.904122 | 10.688419 |
| O | -1.802642 | -6.994080 | 8.360785 |
| O | 3.238696 | -9.225180 | 9.197707 |
| O | 1.827560 | -8.717295 | 4.786639 |
| O | 1.718132 | -6.084243 | 5.585572 |
| O | 1.973095 | -9.729465 | 7.368667 |
| C | 2.521825 | -10.007806 | 8.473590 |
| C | 2.305859 | -11.403140 | 9.030921 |
| H | 2.247277 | -12.134113 | 8.215875 |
| H | 3.097479 | -11.678291 | 9.736534 |
| H | 1.343343 | -11.409082 | 9.562748 |
| Mo | 5.619475 | -8.400684 | -6.177951 |
| Mo | 7.118143 | -8.982091 | -3.779560 |
| Mo | 7.726913 | -6.212075 | -1.871156 |
| S | 4.901664 | -8.228492 | -3.960356 |
| S | 8.012780 | -8.794253 | -5.993692 |
| O | 5.292358 | -10.050548 | -6.596709 |
| O | 7.669900 | -6.783615 | -3.720379 |
| O | 6.907157 | -10.686748 | -3.622755 |
| O | 6.997111 | -8.358278 | 1.806828 |
| O | 9.227656 | -9.195638 | -3.235228 |
| O | 8.720052 | -4.784609 | -1.823679 |
| O | 6.087155 | -5.583426 | -1.713248 |
| O | 9.731992 | -7.366492 | -1.969793 |
| C | 10.010425 | -8.471291 | -2.518784 |
| C | 11.406432 | -9.027425 | -2.304144 |
| H | 12.137374 | -8.211871 | -2.252202 |
| H | 11.679431 | -9.737161 | -3.092795 |
| H | 11.415453 | -9.553830 | -1.338685 |
| H | -5.157232 | 6.872591 | -0.764612 |
| H | -5.157326 | 6.872868 | 0.765215 |
| H | -6.871706 | -0.767412 | -5.153377 |
| H | -6.870567 | 0.762471 | -5.153996 |
| H | -6.873756 | 0.763766 | 5.157687 |
| H | -6.873893 | -0.766082 | 5.158302 |
| H | -5.155238 | -6.875788 | -0.761412 |
| H | -5.155486 | -6.875356 | 0.768457 |
| H | 5.157851 | -6.874742 | 0.768923 |
| H | 5.157509 | -6.875283 | -0.760918 |
| H | 5.158239 | 6.873309 | -0.765478 |
| H | 5.158977 | 6.872890 | 0.764366 |
| H | 0.766016 | 5.155961 | -6.871880 |
| H | -0.763808 | 5.154943 | -6.872639 |
| H | -0.763880 | 5.154879 | 6.872108 |
| H | 0.766002 | 5.154223 | 6.872700 |
| H | 6.873612 | 0.764775 | -5.152652 |
| H | 6.872464 | -0.765090 | -5.152788 |
| H | 6.875289 | -0.765988 | 5.158817 |
| H | 6.874257 | 0.763870 | 5.158463 |
| H | 0.764679 | -5.154966 | 6.876194 |
| O | 0.000398 | -4.916461 | -7.454017 |
| H | 0.765278 | -5.162256 | -6.870738 |
| H | -0.764479 | -5.162655 | -6.870945 |
MOLECULAR INFO
| Charge: | -40 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Water | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| 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-08 | |
| Geometry-dependent empirical factor | 0.00000 | |
| COSMO surface area: | 13649.04918988 | |
| COSMO surface volume: | 50461.71864159 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2964.756805 | eV |
| Kinetic Energy | 3626.784660 | eV |
| Coulomb (Steric+OrbInt) Energy | -530.182667 | eV |
| XC Energy | -3102.848360 | eV |
| Solvation | -892.524254 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -3863.527419 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001577301 |
| Orthogonalized Fragments: | 0.00389882434391 |
| SCF: | 0.00371023760469 |
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
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.04822835 | 0.11066596 | -0.15462168 | 0.190144 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -0.04161479 | -0.86377371 | 0.07267561 | -0.90256332 | 0.90594663 | 0.94417811 |
Timing
| Factor | |
|---|---|
| Cpu | 278967.58238400 |
| System | 3299.47820400 |
| Elapsed | 573391.00799179 |
Input file
Report data
This HTML file
