GENERAL INFO
| Title: | mo84_8h |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/95291 |
| Program: | AMS 2021.101 |
| Author: | Garay Ruiz, Diego |
| Formula: | C48H104Mo84O248S48 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 532 | |||
|---|---|---|---|
| mo84_8h | |||
| Mo | -9.833224 | 0.610953 | -1.580152 |
| Mo | -7.557295 | -1.123936 | -1.609379 |
| Mo | -5.657220 | -1.904469 | -4.299343 |
| Mo | -3.750264 | -1.272906 | -1.445061 |
| S | -7.618339 | 1.128119 | -2.184840 |
| S | -9.720283 | -1.789367 | -1.072503 |
| O | -9.852953 | 0.918636 | 0.122969 |
| O | -7.562531 | -1.655992 | -3.507235 |
| O | -10.263801 | -0.266990 | -3.497665 |
| O | -6.822547 | -0.876220 | 0.147240 |
| O | -2.025945 | -1.134718 | -2.206514 |
| O | -7.067833 | -3.251366 | -1.253866 |
| O | -5.933787 | -2.854563 | -5.722237 |
| O | -5.574032 | -0.263366 | -4.908127 |
| O | -3.750304 | -2.152949 | -3.914314 |
| O | -5.883838 | -3.796126 | -3.121410 |
| O | -3.750354 | -0.227041 | -0.030533 |
| O | -3.750166 | -2.870392 | -0.755795 |
| O | -3.750268 | 0.922938 | -2.955248 |
| C | -6.402150 | -4.060333 | -1.986362 |
| C | -6.200262 | -5.458255 | -1.445536 |
| H | -6.154840 | -6.183503 | -2.265895 |
| H | -6.992890 | -5.723237 | -0.737761 |
| H | -5.236178 | -5.478662 | -0.917013 |
| Mo | -12.446020 | 0.007555 | -3.998761 |
| Mo | -12.705832 | 2.458942 | -2.482568 |
| Mo | -9.851333 | 4.336378 | -2.265798 |
| Mo | -12.739416 | 6.223944 | -2.561185 |
| S | -12.252435 | 2.203216 | -4.775483 |
| S | -12.438143 | 0.258464 | -1.577408 |
| O | -14.136822 | -0.322322 | -4.066649 |
| O | -10.457702 | 2.475151 | -2.225438 |
| O | -14.415164 | 2.654850 | -2.466351 |
| O | -12.062510 | 8.027916 | -2.711972 |
| O | -12.628137 | 3.025621 | -0.371915 |
| O | -8.300367 | 4.319764 | -1.482487 |
| O | -9.453582 | 4.461132 | -3.975899 |
| O | -10.438115 | 6.223655 | -2.017755 |
| O | -10.727609 | 4.261487 | -0.137613 |
| O | -14.157786 | 6.224531 | -3.574991 |
| O | -13.406616 | 6.223577 | -0.951740 |
| O | -11.466978 | 6.224480 | -4.859895 |
| C | -11.797973 | 3.744104 | 0.296214 |
| C | -12.166406 | 3.996280 | 1.744812 |
| H | -11.263366 | 4.105096 | 2.356352 |
| H | -12.803912 | 3.196423 | 2.137218 |
| H | -12.726254 | 4.941670 | 1.789329 |
| Mo | -9.662476 | -2.242688 | -3.752240 |
| Mo | -11.517830 | -2.848680 | -5.917292 |
| Mo | -12.213257 | -0.094121 | -7.813214 |
| Mo | -11.735439 | -2.945401 | -9.696507 |
| S | -9.251438 | -2.258697 | -6.048260 |
| S | -12.073775 | -2.577951 | -3.605430 |
| O | -9.316037 | -3.869259 | -3.263249 |
| O | -12.002942 | -0.649184 | -5.945924 |
| O | -11.431636 | -4.564425 | -6.035038 |
| O | -11.601401 | -2.264010 | -11.499329 |
| O | -13.679262 | -2.974970 | -6.223948 |
| O | -13.156981 | 1.364406 | -7.795289 |
| O | -10.568868 | 0.478628 | -8.060018 |
| O | -12.488321 | -0.745809 | -9.696540 |
| O | -14.218238 | -1.183558 | -7.530807 |
| O | -10.604072 | -4.271642 | -9.696458 |
| O | -13.281293 | -3.749096 | -9.696401 |
| O | -9.501292 | -1.516479 | -9.696721 |
| C | -14.491161 | -2.257357 | -6.916791 |
| C | -15.912111 | -2.776714 | -7.010699 |
| H | -16.619465 | -1.941710 | -7.073845 |
| H | -16.155755 | -3.424716 | -6.161783 |
| H | -15.996332 | -3.365188 | -7.936126 |
| Mo | 2.332246 | 0.612272 | -1.581516 |
| Mo | 0.056757 | -1.123194 | -1.609694 |
| Mo | -1.843264 | -1.904944 | -4.299269 |
| S | 0.117232 | 1.128625 | -2.186242 |
| S | 2.219852 | -1.787805 | -1.072318 |
| O | 2.351816 | 0.920942 | 0.121454 |
| O | 0.062199 | -1.655948 | -3.507240 |
| O | 2.763548 | -0.266519 | -3.498154 |
| O | -0.678233 | -0.874907 | 0.146745 |
| O | -5.474720 | -1.134914 | -2.206387 |
| O | -0.432597 | -3.250648 | -1.253568 |
| O | -1.566693 | -2.854970 | -5.722209 |
| O | -1.926408 | -0.263815 | -4.907992 |
| O | -1.616433 | -3.796041 | -3.121026 |
| C | -1.098169 | -4.059875 | -1.985822 |
| C | -1.299952 | -5.457670 | -1.444672 |
| H | -1.345583 | -6.183093 | -2.264863 |
| H | -0.507157 | -5.722498 | -0.737027 |
| H | -2.263904 | -5.477959 | -0.915899 |
| Mo | 4.946347 | 0.007898 | -3.998707 |
| Mo | 5.205144 | 2.460384 | -2.483959 |
| Mo | 2.349593 | 4.337048 | -2.269983 |
| Mo | 5.238176 | 6.224610 | -2.563869 |
| S | 4.754069 | 2.203249 | -4.777021 |
| S | 4.937282 | 0.260525 | -1.577649 |
| O | 6.637093 | -0.322319 | -4.065601 |
| O | 2.956674 | 2.475993 | -2.228287 |
| O | 6.914386 | 2.656980 | -2.465871 |
| O | 4.561182 | 8.028447 | -2.714956 |
| O | 5.125165 | 3.027961 | -0.373416 |
| O | 0.798014 | 4.320322 | -1.487914 |
| O | 1.953191 | 4.461249 | -3.980464 |
| O | 2.936103 | 6.224321 | -2.021757 |
| O | 3.224059 | 4.263309 | -0.141109 |
| O | 6.657122 | 6.225029 | -3.576859 |
| O | 5.904434 | 6.224341 | -0.954045 |
| O | 3.966655 | 6.225147 | -4.863148 |
| C | 4.294182 | 3.746303 | 0.293789 |
| C | 4.661156 | 3.998873 | 1.742700 |
| H | 3.757496 | 4.107503 | 2.353360 |
| H | 5.298534 | 3.199283 | 2.135862 |
| H | 5.220671 | 4.944442 | 1.787600 |
| Mo | -12.445877 | 12.439728 | -3.996146 |
| Mo | -12.705057 | 9.988244 | -2.480247 |
| Mo | -9.850363 | 8.110837 | -2.264938 |
| S | -12.252074 | 10.244242 | -4.773117 |
| S | -12.437647 | 12.188585 | -1.574705 |
| O | -14.136745 | 12.769328 | -4.063801 |
| O | -10.456842 | 9.971940 | -2.223427 |
| O | -10.263571 | 12.714304 | -3.495216 |
| O | -14.414339 | 9.791919 | -2.463600 |
| O | -12.063399 | 4.419693 | -2.713229 |
| O | -12.626314 | 9.420620 | -0.369847 |
| O | -8.299165 | 8.126809 | -1.482072 |
| O | -9.453079 | 7.986838 | -3.975212 |
| O | -10.725824 | 8.184471 | -0.136558 |
| C | -11.796058 | 8.701781 | 0.297748 |
| C | -12.164153 | 8.448942 | 1.746319 |
| H | -11.260979 | 8.339677 | 2.357580 |
| H | -12.801447 | 9.248695 | 2.139281 |
| H | -12.724145 | 7.503619 | 1.790510 |
| Mo | -9.662238 | -2.241968 | -15.640851 |
| Mo | -11.517520 | -2.848872 | -13.475802 |
| Mo | -12.213594 | -0.094413 | -11.579958 |
| S | -9.251471 | -2.257606 | -13.344817 |
| S | -12.073299 | -2.578888 | -15.787786 |
| O | -9.314664 | -3.868321 | -16.129761 |
| O | -12.003499 | -0.649682 | -13.447336 |
| O | -10.265001 | -0.266843 | -15.895777 |
| O | -11.430524 | -4.564564 | -13.357726 |
| O | -11.601364 | -2.263800 | -7.893665 |
| O | -13.678833 | -2.975788 | -13.169051 |
| O | -13.157647 | 1.363889 | -11.597881 |
| O | -10.569180 | 0.478596 | -11.333639 |
| O | -14.218327 | -1.184427 | -11.862315 |
| C | -14.490957 | -2.258288 | -12.476344 |
| C | -15.911817 | -2.777928 | -12.382646 |
| H | -16.619328 | -1.943071 | -12.319341 |
| H | -16.155277 | -3.425754 | -13.231751 |
| H | -15.995994 | -3.366669 | -11.457386 |
| Mo | 2.162531 | -2.242394 | -3.751654 |
| Mo | 4.018323 | -2.849062 | -5.916107 |
| Mo | 4.713808 | -0.095096 | -7.812891 |
| Mo | 4.235750 | -2.946517 | -9.695631 |
| S | 1.751824 | -2.259502 | -6.047710 |
| S | 4.573812 | -2.577193 | -3.604249 |
| O | 1.816257 | -3.868800 | -3.261967 |
| O | 4.503552 | -0.649741 | -5.945443 |
| O | 3.932417 | -4.564882 | -6.032996 |
| O | 4.101467 | -2.265149 | -11.498543 |
| O | 6.179808 | -2.975238 | -6.222483 |
| O | 5.657281 | 1.363588 | -7.795448 |
| O | 3.069315 | 0.477534 | -8.059514 |
| O | 4.988765 | -0.747083 | -9.695938 |
| O | 6.718743 | -1.184341 | -7.530070 |
| O | 3.104335 | -4.272719 | -9.695345 |
| O | 5.781559 | -3.750297 | -9.695853 |
| O | 2.001633 | -1.517631 | -9.695858 |
| C | 6.991735 | -2.257781 | -6.915434 |
| C | 8.412832 | -2.776853 | -7.008678 |
| H | 9.120014 | -1.941721 | -7.072057 |
| H | 8.656374 | -3.424351 | -6.159348 |
| H | 8.497476 | -3.365809 | -7.933761 |
| Mo | 4.945104 | 12.440421 | -3.998081 |
| Mo | 5.204012 | 9.988677 | -2.482662 |
| Mo | 2.348919 | 8.111614 | -2.268880 |
| S | 4.751365 | 10.245100 | -4.775509 |
| S | 4.936896 | 12.188886 | -1.576752 |
| O | 6.635973 | 12.770043 | -4.065654 |
| O | 2.955677 | 9.972634 | -2.226389 |
| O | 2.762752 | 12.715091 | -3.497204 |
| O | 6.913260 | 9.792034 | -2.465760 |
| O | 4.561893 | 4.420511 | -2.715900 |
| O | 5.124438 | 9.420671 | -0.372456 |
| O | 0.797461 | 8.127600 | -1.486544 |
| O | 1.952300 | 7.988072 | -3.979335 |
| O | 3.223605 | 8.184877 | -0.139996 |
| C | 4.293752 | 8.701945 | 0.294757 |
| C | 4.661207 | 8.448997 | 1.743475 |
| H | 3.757752 | 8.339904 | 2.354352 |
| H | 5.298503 | 9.248604 | 2.136730 |
| H | 5.220978 | 7.503555 | 1.787873 |
| Mo | 2.161711 | 14.690872 | -3.751377 |
| Mo | 4.017281 | 15.296549 | -5.916523 |
| Mo | 4.712785 | 12.541588 | -7.812080 |
| Mo | 4.235330 | 15.392446 | -9.695932 |
| S | 1.750679 | 14.707112 | -6.047424 |
| S | 4.573070 | 15.025820 | -3.604608 |
| O | 1.815531 | 16.317444 | -3.262187 |
| O | 4.502230 | 13.097254 | -5.945014 |
| O | 3.931404 | 17.012300 | -6.034461 |
| O | 4.101359 | 14.710505 | -11.498590 |
| O | 6.178786 | 15.422535 | -6.222944 |
| O | 5.656519 | 11.083076 | -7.793772 |
| O | 3.068457 | 11.968551 | -8.058810 |
| O | 4.988074 | 13.192804 | -9.695371 |
| O | 6.717792 | 13.630914 | -7.529503 |
| O | 3.104094 | 16.718794 | -9.696327 |
| O | 5.781260 | 16.195993 | -9.695940 |
| O | 2.001060 | 13.963726 | -9.695929 |
| C | 6.990732 | 14.704735 | -6.915529 |
| C | 8.411792 | 15.223851 | -7.009127 |
| H | 9.119023 | 14.388719 | -7.071970 |
| H | 8.655310 | 15.871909 | -6.160217 |
| H | 8.496384 | 15.812202 | -7.934598 |
| Mo | 2.162324 | -2.243010 | -15.640052 |
| Mo | 4.017455 | -2.850010 | -13.474967 |
| Mo | 4.713866 | -0.095702 | -11.579344 |
| S | 1.751429 | -2.258520 | -13.344028 |
| S | 4.573334 | -2.579974 | -15.786941 |
| O | 1.814702 | -3.869367 | -16.128905 |
| O | 4.503571 | -0.650863 | -13.446603 |
| O | 2.765128 | -0.267862 | -15.895034 |
| O | 3.930264 | -4.565686 | -13.356864 |
| O | 4.101979 | -2.264998 | -7.892787 |
| O | 6.178792 | -2.977311 | -13.168396 |
| O | 5.658250 | 1.362393 | -11.597413 |
| O | 3.069599 | 0.477495 | -11.332724 |
| O | 6.718524 | -1.186016 | -11.861684 |
| C | 6.991009 | -2.259937 | -12.475655 |
| C | 8.411768 | -2.779837 | -12.381845 |
| H | 9.119435 | -1.945104 | -12.318624 |
| H | 8.655143 | -3.427822 | -13.230852 |
| H | 8.495789 | -3.368458 | -11.456494 |
| Mo | -9.835018 | 0.611199 | -17.813439 |
| Mo | -7.557270 | -1.121663 | -17.783677 |
| Mo | -5.657209 | -1.901201 | -15.093420 |
| Mo | -3.749709 | -1.270066 | -17.947133 |
| S | -7.620615 | 1.130428 | -17.208617 |
| S | -9.719600 | -1.788823 | -18.320871 |
| O | -9.854963 | 0.918881 | -19.516552 |
| O | -7.562568 | -1.653554 | -15.885772 |
| O | -6.822014 | -0.873454 | -19.540010 |
| O | -2.025098 | -1.132408 | -17.186013 |
| O | -7.066624 | -3.248804 | -18.139090 |
| O | -5.933957 | -2.851323 | -13.670583 |
| O | -5.574404 | -0.260034 | -14.484758 |
| O | -3.750101 | -2.149435 | -15.477945 |
| O | -5.883011 | -3.793193 | -16.271212 |
| O | -3.749393 | -0.224320 | -19.361727 |
| O | -3.749858 | -2.867557 | -18.636362 |
| O | -3.749438 | 0.925230 | -16.436934 |
| C | -6.400990 | -4.057597 | -17.406348 |
| C | -6.198845 | -5.455555 | -17.946995 |
| H | -6.153401 | -6.180689 | -17.126535 |
| H | -6.991408 | -5.720726 | -18.654770 |
| H | -5.234735 | -5.475937 | -18.475464 |
| Mo | -9.832686 | 11.836181 | -1.577854 |
| Mo | -7.557074 | 13.571396 | -1.607011 |
| Mo | -5.657625 | 14.352294 | -4.297300 |
| Mo | -3.750092 | 13.721227 | -1.443104 |
| S | -7.617724 | 11.319360 | -2.182613 |
| S | -9.720092 | 14.236495 | -1.069960 |
| O | -9.852250 | 11.528323 | 0.125238 |
| O | -7.562660 | 14.103482 | -3.504885 |
| O | -6.822091 | 13.323744 | 0.149510 |
| O | -2.025930 | 13.583283 | -2.204937 |
| O | -7.067929 | 15.698864 | -1.251528 |
| O | -5.934526 | 15.302274 | -5.720197 |
| O | -5.574144 | 12.711190 | -4.906006 |
| O | -3.750708 | 14.601174 | -3.912375 |
| O | -5.884400 | 16.243935 | -3.119278 |
| O | -3.749726 | 12.675457 | -0.028504 |
| O | -3.750142 | 15.318766 | -0.753964 |
| O | -3.750025 | 11.525161 | -2.953027 |
| C | -6.402560 | 16.507997 | -1.984133 |
| C | -6.200863 | 17.905937 | -1.443281 |
| H | -6.155994 | 18.631252 | -2.263613 |
| H | -6.993289 | 18.170634 | -0.735175 |
| H | -5.236568 | 17.926604 | -0.915155 |
| Mo | -12.447384 | 0.006390 | -15.394555 |
| Mo | -12.709641 | 2.457172 | -16.910734 |
| Mo | -9.856178 | 4.335972 | -17.127594 |
| Mo | -12.744983 | 6.222737 | -16.830438 |
| S | -12.255523 | 2.202106 | -14.617918 |
| S | -12.439926 | 0.256847 | -17.816023 |
| O | -14.137906 | -0.324868 | -15.326424 |
| O | -10.461691 | 2.474622 | -17.168176 |
| O | -14.419172 | 2.651393 | -16.926607 |
| O | -12.068704 | 8.027102 | -16.678800 |
| O | -12.632790 | 3.024340 | -19.021266 |
| O | -8.305453 | 4.320445 | -17.911354 |
| O | -9.458070 | 4.460442 | -15.417566 |
| O | -10.444441 | 6.222874 | -17.374874 |
| O | -10.733174 | 4.261629 | -19.255470 |
| O | -14.163020 | 6.222523 | -15.816145 |
| O | -13.412788 | 6.223077 | -18.439635 |
| H | 3.356610 | 5.454838 | -14.667330 |
| C | -11.803337 | 3.743795 | -19.689251 |
| C | -12.172470 | 3.996632 | -21.137559 |
| H | -11.269735 | 4.106796 | -21.749305 |
| H | -12.809288 | 3.196405 | -21.530334 |
| H | -12.733307 | 4.941478 | -21.181233 |
| Mo | 2.162294 | 14.687140 | -15.640059 |
| Mo | 4.017595 | 15.294649 | -13.475249 |
| Mo | 4.713402 | 12.540901 | -11.578639 |
| S | 1.751605 | 14.703300 | -13.344026 |
| S | 4.573385 | 15.024020 | -15.787132 |
| O | 1.814752 | 16.313416 | -16.129246 |
| O | 4.503503 | 13.095381 | -13.446230 |
| O | 2.765019 | 12.711941 | -15.894640 |
| O | 3.930580 | 17.010371 | -13.357662 |
| O | 4.101010 | 14.711392 | -7.892907 |
| O | 6.178918 | 15.421634 | -13.168460 |
| O | 5.657236 | 11.082445 | -11.596094 |
| O | 3.068850 | 11.968421 | -11.332174 |
| O | 6.718196 | 13.630647 | -11.861131 |
| C | 6.990942 | 14.704317 | -12.475449 |
| C | 8.411808 | 15.223922 | -12.381701 |
| H | 9.119287 | 14.389041 | -12.318322 |
| H | 8.655345 | 15.871710 | -13.230810 |
| H | 8.495948 | 15.812672 | -11.456442 |
| Mo | -9.662605 | 14.690005 | -3.749866 |
| Mo | -11.518075 | 15.295698 | -5.914943 |
| Mo | -12.213327 | 12.540718 | -7.810529 |
| Mo | -11.735498 | 15.391601 | -9.694266 |
| S | -9.251610 | 14.705976 | -6.045866 |
| S | -12.073899 | 15.025129 | -3.602991 |
| O | -9.316214 | 16.316576 | -3.260816 |
| O | -12.003029 | 13.096298 | -5.943350 |
| O | -11.432052 | 17.011445 | -6.032854 |
| O | -11.601273 | 14.709779 | -11.496963 |
| O | -13.679504 | 15.421720 | -6.221632 |
| O | -13.156997 | 11.082164 | -7.792327 |
| O | -10.568912 | 11.967770 | -8.057032 |
| O | -12.488283 | 13.191966 | -9.693940 |
| O | -14.218326 | 13.630098 | -7.528265 |
| O | -10.604200 | 16.717901 | -9.694407 |
| O | -13.281393 | 16.195218 | -9.694527 |
| O | -9.501308 | 13.962764 | -9.694119 |
| C | -14.491344 | 14.703940 | -6.914366 |
| C | -15.912352 | 15.223135 | -7.008281 |
| H | -16.619613 | 14.388052 | -7.071419 |
| H | -16.156063 | 15.871112 | -6.159364 |
| H | -15.996652 | 15.811604 | -7.933704 |
| Mo | 2.331921 | 11.836755 | -1.580070 |
| Mo | 0.056659 | 13.572166 | -1.608456 |
| Mo | -1.843832 | 14.353223 | -4.297962 |
| S | 0.116841 | 11.320237 | -2.184383 |
| S | 2.219793 | 14.237090 | -1.071635 |
| O | 2.351741 | 11.528543 | 0.122969 |
| O | 0.061731 | 14.104416 | -3.506236 |
| O | -0.677841 | 13.324297 | 0.148263 |
| O | -5.474605 | 13.582817 | -2.204226 |
| O | -0.432720 | 15.699650 | -1.252746 |
| O | -1.567686 | 15.302987 | -5.721154 |
| O | -1.927017 | 12.711982 | -4.906383 |
| O | -1.616923 | 16.244581 | -3.120104 |
| C | -1.098513 | 16.508670 | -1.985029 |
| C | -1.300370 | 17.906529 | -1.444074 |
| H | -1.346165 | 18.631822 | -2.264371 |
| H | -0.507519 | 18.171542 | -0.736562 |
| H | -2.264263 | 17.926817 | -0.915191 |
| Mo | 2.335385 | 0.610121 | -17.812783 |
| Mo | 0.057713 | -1.122751 | -17.783065 |
| Mo | -1.842957 | -1.902079 | -15.093114 |
| S | 0.120973 | 1.129392 | -17.208236 |
| S | 2.220061 | -1.790021 | -18.320041 |
| O | 2.355516 | 0.917642 | -19.515924 |
| O | 0.062666 | -1.654546 | -15.885188 |
| O | -0.677253 | -0.874573 | -19.539530 |
| O | -5.474483 | -1.131829 | -17.186324 |
| O | -0.433298 | -3.249959 | -18.138236 |
| O | -1.566774 | -2.851911 | -13.669972 |
| O | -1.925398 | -0.260742 | -14.484789 |
| O | -1.617370 | -3.793964 | -16.270544 |
| C | -1.099311 | -4.058527 | -17.405655 |
| C | -1.301871 | -5.456409 | -17.946303 |
| H | -1.348110 | -6.181487 | -17.125843 |
| H | -0.509079 | -5.721995 | -18.653669 |
| H | -2.265707 | -5.476328 | -18.475293 |
| Mo | -12.447343 | 12.439110 | -15.392232 |
| Mo | -12.709725 | 9.988502 | -16.909022 |
| Mo | -9.856268 | 8.109695 | -17.126778 |
| S | -12.255510 | 10.243146 | -14.616097 |
| S | -12.440116 | 12.189047 | -17.813691 |
| O | -14.137847 | 12.770372 | -15.323896 |
| O | -10.461783 | 9.971109 | -17.166579 |
| O | -10.264981 | 12.712442 | -15.893606 |
| O | -14.419249 | 9.794250 | -16.924840 |
| O | -12.068658 | 4.418396 | -16.679565 |
| O | -12.632967 | 9.422099 | -19.019749 |
| O | -8.305569 | 8.125529 | -17.910589 |
| O | -9.458080 | 7.984561 | -15.416821 |
| O | -10.733181 | 8.185221 | -19.254759 |
| C | -11.803445 | 8.703132 | -19.688180 |
| C | -12.172638 | 8.451065 | -21.136607 |
| H | -11.269932 | 8.341111 | -21.748432 |
| H | -12.809380 | 9.251559 | -21.528962 |
| H | -12.733580 | 7.506304 | -21.180739 |
| Mo | 4.947516 | 0.005347 | -15.393774 |
| Mo | 5.209804 | 2.456274 | -16.909932 |
| Mo | 2.356320 | 4.335028 | -17.127055 |
| Mo | 5.244971 | 6.221996 | -16.829987 |
| S | 4.755562 | 2.201104 | -14.617146 |
| S | 4.940247 | 0.255885 | -17.815182 |
| O | 6.638037 | -0.325877 | -15.325568 |
| O | 2.961890 | 2.473626 | -17.167538 |
| O | 6.919327 | 2.650571 | -16.925735 |
| O | 4.568618 | 8.026360 | -16.678650 |
| O | 5.133085 | 3.023287 | -19.020497 |
| O | 0.805654 | 4.319379 | -17.910929 |
| O | 1.958098 | 4.459526 | -15.417061 |
| O | 2.944395 | 6.221989 | -17.374410 |
| O | 3.233386 | 4.260398 | -19.254959 |
| O | 6.663018 | 6.221957 | -15.815710 |
| O | 5.912760 | 6.222136 | -18.439186 |
| O | 3.971899 | 6.221709 | -14.531654 |
| C | 4.303597 | 3.742575 | -19.688621 |
| C | 4.672758 | 3.995202 | -21.136957 |
| H | 3.770039 | 4.105250 | -21.748746 |
| H | 5.309611 | 3.194934 | -21.529594 |
| H | 5.233568 | 4.940057 | -21.180753 |
| Mo | -9.662186 | 14.687595 | -15.638567 |
| Mo | -11.517362 | 15.294435 | -13.473439 |
| Mo | -12.213402 | 12.540333 | -11.577387 |
| S | -9.251285 | 14.703100 | -13.342543 |
| S | -12.073281 | 15.024416 | -15.785320 |
| O | -9.314725 | 16.314010 | -16.127347 |
| O | -12.003357 | 13.095123 | -13.444855 |
| O | -11.430295 | 17.010117 | -13.355387 |
| O | -11.601525 | 14.710525 | -7.891282 |
| O | -13.678684 | 15.421463 | -13.166711 |
| O | -13.157400 | 11.081985 | -11.595168 |
| O | -10.568976 | 11.967612 | -11.330773 |
| O | -14.218185 | 13.630232 | -11.859808 |
| C | -14.490804 | 14.704060 | -12.473898 |
| C | -15.911628 | 15.223780 | -12.380134 |
| H | -16.619185 | 14.388960 | -12.316842 |
| H | -16.155085 | 15.871663 | -13.229196 |
| H | -15.995729 | 15.812468 | -11.454833 |
| Mo | 2.335028 | 11.833659 | -17.812216 |
| Mo | 0.057336 | 13.566613 | -17.782622 |
| Mo | -1.842624 | 14.346350 | -15.092331 |
| Mo | -3.750209 | 13.715172 | -17.946029 |
| S | 0.120599 | 11.314545 | -17.207403 |
| S | 2.219689 | 14.233619 | -18.319934 |
| O | 2.355034 | 11.525833 | -19.515297 |
| O | 0.062677 | 14.098654 | -15.884772 |
| O | -0.677884 | 13.318278 | -19.538957 |
| O | -5.474735 | 13.577400 | -17.184788 |
| O | -0.433264 | 15.693743 | -18.138131 |
| O | -1.565753 | 15.296459 | -13.669512 |
| O | -1.925406 | 12.705196 | -14.483635 |
| O | -3.749738 | 14.594590 | -15.476769 |
| O | -1.616709 | 16.238290 | -16.270181 |
| O | -3.750544 | 12.669503 | -19.360682 |
| O | -3.750112 | 15.312715 | -18.635139 |
| O | -3.750300 | 11.519702 | -16.435876 |
| C | -1.098803 | 16.502605 | -17.405375 |
| C | -1.300839 | 17.900578 | -17.946017 |
| H | -1.345933 | 18.625743 | -17.125565 |
| H | -0.508410 | 18.165585 | -18.654005 |
| H | -2.265084 | 17.921136 | -18.474234 |
| Mo | 4.947412 | 12.438772 | -15.393359 |
| Mo | 5.209605 | 9.987743 | -16.909440 |
| Mo | 2.356184 | 8.108844 | -17.126555 |
| S | 4.755568 | 10.243032 | -14.616567 |
| S | 4.939924 | 12.188024 | -17.814748 |
| O | 6.637935 | 12.769994 | -15.325248 |
| O | 2.961660 | 9.970231 | -17.166842 |
| O | 6.919123 | 9.793451 | -16.925333 |
| O | 4.568738 | 4.417575 | -16.678952 |
| O | 5.132786 | 9.420715 | -19.019997 |
| O | 0.805451 | 8.124517 | -17.910300 |
| O | 1.958098 | 7.983979 | -15.416549 |
| O | 3.233060 | 8.183666 | -19.254540 |
| C | 4.303302 | 8.701458 | -19.688158 |
| C | 4.672551 | 8.448846 | -21.136476 |
| H | 3.769876 | 8.338569 | -21.748288 |
| H | 5.309241 | 9.249237 | -21.529125 |
| H | 5.233587 | 7.504119 | -21.180209 |
| Mo | -9.835206 | 11.834674 | -17.811495 |
| Mo | -7.557588 | 13.567592 | -17.781719 |
| Mo | -5.656807 | 14.347015 | -15.091783 |
| S | -7.620798 | 11.315387 | -17.207017 |
| S | -9.719969 | 14.234807 | -18.318562 |
| O | -9.855408 | 11.527333 | -19.514665 |
| O | -7.562504 | 14.099271 | -15.883817 |
| O | -6.822626 | 13.319522 | -19.538195 |
| O | -2.025427 | 13.576916 | -17.185249 |
| O | -7.066784 | 15.694859 | -18.136826 |
| O | -5.933054 | 15.296748 | -13.668595 |
| O | -5.574219 | 12.705661 | -14.483540 |
| O | -5.882779 | 16.238864 | -16.269102 |
| C | -6.400914 | 16.503470 | -17.404169 |
| C | -6.198627 | 17.901466 | -17.944619 |
| H | -6.152813 | 18.626459 | -17.124058 |
| H | -6.991312 | 18.166906 | -18.652157 |
| H | -5.234650 | 17.921743 | -18.473340 |
| H | -4.520117 | 0.733925 | -3.545437 |
| H | -2.980375 | 0.733664 | -3.545298 |
| H | -9.681720 | -0.908254 | -10.459153 |
| H | -9.681603 | -0.908068 | -8.934401 |
| H | 2.182039 | -0.909098 | -8.933639 |
| H | 2.181952 | -0.909510 | -10.458381 |
| H | -4.519428 | 0.736472 | -15.846835 |
| H | -2.979645 | 0.735980 | -15.846711 |
| H | -2.980291 | 11.708517 | -15.845824 |
| H | -4.520064 | 11.708931 | -15.845614 |
| H | -4.520029 | 11.713988 | -3.543062 |
| H | -2.980305 | 11.714454 | -3.543300 |
| H | -10.851561 | 6.991269 | -4.724293 |
| H | -10.851739 | 5.457470 | -4.724750 |
| H | 3.351285 | 5.458180 | -4.728270 |
| H | 3.351293 | 6.992012 | -4.727812 |
| H | -9.681604 | 13.354514 | -8.931667 |
| H | -9.681706 | 13.354364 | -10.456422 |
| H | 2.181525 | 13.355294 | -10.458194 |
| H | 2.181209 | 13.355480 | -8.933446 |
| H | 3.356566 | 6.988582 | -14.667158 |
| O | -11.471956 | 6.222294 | -14.532071 |
| H | -10.856653 | 6.989203 | -14.667487 |
| H | -10.856616 | 5.455468 | -14.667799 |
| H | -5.896979 | -0.548148 | 0.241861 |
| H | -1.603791 | -0.546758 | 0.241219 |
| H | -5.896552 | -0.544956 | -19.634115 |
| H | -5.896451 | 12.995844 | 0.244036 |
| H | -1.603364 | 12.996136 | 0.243053 |
| H | -1.602548 | -0.545657 | -19.633834 |
| H | -1.603351 | 12.989780 | -19.633023 |
| H | -5.897230 | 12.990907 | -19.632584 |
MOLECULAR INFO
| Charge: | -32 |
| 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: | 13853.52256978 | |
| COSMO surface volume: | 49882.77286511 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -2996.271619 | eV |
| Kinetic Energy | 3611.443327 | eV |
| Coulomb (Steric+OrbInt) Energy | -828.658225 | eV |
| XC Energy | -3071.732650 | eV |
| Solvation | -574.573479 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -3859.792654 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000001577784 |
| Orthogonalized Fragments: | 0.00325821901774 |
| SCF: | 0.00357279883133 |
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 |
|---|---|---|---|
| 226.77558899 | -376.31697661 | 586.30956438 | 696.687428 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 4871.47329724 | 4000.41237501 | -6232.02843575 | 1657.26978753 | 10340.97997700 | -6528.74308477 |
Timing
| Factor | |
|---|---|
| Cpu | 91390.74756400 |
| System | 848.27301300 |
| Elapsed | 93521.60888696 |
Input file
Report data
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