GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_Acetonitrile_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312880 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C96H216N6O62P2W18 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( Becke88 Perdew86 ) | VWN |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
ATOM INFO
Atomic coordinates [Å] (optimized)
| 400 | |||
|---|---|---|---|
| alpha-_W18O54(PO4)2__6-_BP86_Acetonitrile_TZP_TBA | |||
| P | -0.474079 | 0.071118 | -2.163239 |
| W | -0.738675 | 2.922173 | -4.323007 |
| W | -0.045739 | -2.622229 | 0.194931 |
| W | 1.867772 | -1.456393 | -4.412876 |
| W | 2.735306 | -0.845637 | -0.795099 |
| W | -0.915358 | -3.263749 | -3.423681 |
| W | -3.764963 | 0.982667 | -3.256722 |
| W | -3.429142 | -1.677171 | -1.101087 |
| W | -1.262506 | -0.591600 | -5.598674 |
| W | 2.373863 | 2.055737 | -3.144001 |
| O | 0.081053 | 1.464428 | -2.588684 |
| O | -2.002143 | 0.125132 | -1.860744 |
| O | 0.328902 | -0.527494 | -0.970070 |
| O | -0.274018 | -0.916534 | -3.413933 |
| O | -2.860484 | -0.105103 | -4.612605 |
| O | -2.539549 | -2.633862 | -2.552733 |
| O | 2.864304 | 0.861949 | -1.700802 |
| O | 2.238406 | 0.427048 | -4.238248 |
| O | -1.924027 | -2.203336 | -0.005128 |
| O | -0.729316 | 1.259045 | -5.367644 |
| O | -0.152956 | -3.303195 | -1.645786 |
| O | -2.496983 | 2.372269 | -3.727387 |
| O | 2.482512 | -1.613759 | -2.583215 |
| O | 2.082952 | 3.447990 | -1.839184 |
| O | -4.442734 | -0.637287 | -2.407399 |
| O | 2.505339 | 0.116371 | 0.868795 |
| O | -1.566641 | -2.461821 | -5.098916 |
| O | 1.208050 | 2.976347 | -4.403665 |
| O | -0.001837 | -1.496574 | 1.766893 |
| O | 0.618469 | -1.064126 | -5.876208 |
| O | -3.900996 | -0.392542 | 0.279441 |
| O | -4.198437 | 1.997150 | -1.665552 |
| O | 0.886428 | -3.151084 | -4.176767 |
| O | -0.717590 | 4.236506 | -2.904127 |
| O | 1.884247 | -2.415931 | -0.011030 |
| O | -1.116724 | 4.001123 | -5.654957 |
| O | -0.092283 | -4.179633 | 0.995144 |
| O | 3.251152 | -2.027401 | -5.325014 |
| O | 4.417910 | -1.288039 | -0.601943 |
| O | -1.284338 | -4.949269 | -3.705972 |
| O | -5.162383 | 1.415440 | -4.223329 |
| O | -4.617612 | -2.906858 | -0.717046 |
| O | -1.838253 | -0.601481 | -7.256171 |
| O | 3.940071 | 2.578462 | -3.729934 |
| P | -0.938394 | 2.572932 | 0.991023 |
| W | -1.193772 | 5.291908 | -1.350619 |
| W | -0.489722 | -0.258051 | 3.176139 |
| W | 0.665731 | 4.721976 | 3.378500 |
| W | 2.283184 | 1.525899 | 2.178454 |
| W | -2.126358 | 2.926134 | 4.357988 |
| W | -4.216023 | 3.346122 | -0.281006 |
| W | -3.877592 | 0.686892 | 1.877289 |
| W | -2.464329 | 5.595893 | 2.184715 |
| W | 1.917879 | 4.421163 | -0.168371 |
| O | -0.273944 | 3.402814 | -0.149204 |
| O | -2.353023 | 2.061167 | 0.584086 |
| O | -0.020064 | 1.409568 | 1.470402 |
| O | -1.137963 | 3.564090 | 2.240554 |
| O | -3.747685 | 4.528866 | 1.220259 |
| O | -3.430107 | 2.002792 | 3.277915 |
| O | 2.498182 | 2.818589 | 0.751266 |
| O | 1.345981 | 5.061853 | 1.587842 |
| O | -2.289825 | -0.245389 | 2.458421 |
| O | -1.616776 | 5.892554 | 0.465120 |
| O | -1.041468 | 1.329770 | 4.188276 |
| O | -2.865357 | 4.320811 | -1.273843 |
| O | 1.599009 | 3.025469 | 3.242762 |
| O | -4.946000 | 2.055044 | 0.980349 |
| O | -2.929402 | 4.640768 | 3.830106 |
| O | 0.692863 | 5.673180 | -1.028237 |
| O | -0.748828 | 6.035937 | 3.049126 |
| O | -0.485205 | 3.944515 | 4.757464 |
| O | 1.376383 | 0.271842 | 3.370866 |
| O | -1.655095 | 6.765448 | -2.180991 |
| O | -0.607046 | -1.405456 | 4.492424 |
| O | 1.757345 | 5.669167 | 4.369011 |
| O | 3.889186 | 1.482401 | 2.875680 |
| O | -2.790467 | 2.761926 | 5.970825 |
| O | -5.683098 | 4.173976 | -0.752342 |
| O | -5.145034 | -0.133629 | 2.765585 |
| O | -3.334861 | 7.098086 | 2.428082 |
| O | 3.404017 | 5.345426 | -0.270786 |
| N | -0.287891 | 2.919796 | -9.467054 |
| C | -1.645586 | 2.733170 | -8.729640 |
| C | 0.633241 | 1.876131 | -8.801337 |
| C | -0.527519 | 2.611357 | -10.948150 |
| C | 0.162434 | 4.362082 | -9.197992 |
| H | 2.146048 | -12.669510 | -2.200680 |
| H | -3.669463 | -8.166487 | -0.963363 |
| H | -2.301722 | -7.323210 | -0.247021 |
| H | -0.969645 | -13.555107 | -8.102133 |
| H | -2.357337 | -14.308038 | -7.284569 |
| H | -0.708999 | -14.590644 | -6.682759 |
| H | 0.481507 | -14.114399 | -0.935404 |
| H | 0.765077 | -13.142645 | 0.525283 |
| H | 2.069084 | -14.137173 | -0.155190 |
| H | -1.864457 | -9.300150 | 1.277055 |
| H | -3.293508 | -10.123844 | 0.612680 |
| H | -3.484004 | -8.611155 | 1.506687 |
| C | 7.864550 | 10.488992 | 6.213030 |
| N | 8.036742 | 8.965118 | 6.004958 |
| C | 10.077718 | -2.607493 | -0.857281 |
| C | 12.176536 | -2.310131 | 0.348738 |
| C | 10.090523 | -1.669978 | 1.505272 |
| C | 7.055883 | 8.188199 | 6.875390 |
| C | 7.795170 | 8.758161 | 4.495111 |
| C | 9.492298 | 8.604344 | 6.360045 |
| H | 7.275675 | 5.875929 | 5.119620 |
| H | 11.774331 | 7.121102 | 5.893212 |
| H | 11.451203 | 5.843530 | 7.061789 |
| H | 2.638277 | 7.427284 | 8.238875 |
| H | 2.898939 | 7.571045 | 6.488748 |
| H | 2.967060 | 9.018476 | 7.520648 |
| H | 8.587967 | 4.701746 | 3.315681 |
| H | 7.469985 | 5.346545 | 2.094072 |
| H | 6.883199 | 4.205442 | 3.323201 |
| C | -8.014233 | 9.524026 | -0.173213 |
| N | -7.187833 | 8.460829 | 0.577716 |
| H | 14.452766 | -3.319963 | 2.850275 |
| H | 10.401400 | -5.342625 | -1.544459 |
| H | 9.511618 | -6.271803 | -0.332645 |
| C | -7.886712 | 8.001564 | 1.850645 |
| C | -6.851508 | 7.297877 | -0.379187 |
| C | -5.821089 | 9.106561 | 0.905148 |
| H | 6.138785 | -2.905604 | -2.318922 |
| H | 6.769292 | -4.541812 | -2.618626 |
| H | 6.659480 | -3.372508 | -3.951741 |
| H | 15.633865 | -3.099092 | 0.639548 |
| H | 14.455795 | -4.185406 | -0.119830 |
| H | 15.518873 | -4.796365 | 1.155374 |
| H | 12.276958 | -7.021126 | -1.485046 |
| H | 10.731280 | -7.789476 | -1.903741 |
| H | 11.393462 | -7.961237 | -0.262782 |
| C | -2.531580 | -11.886709 | -3.885826 |
| N | -1.494899 | -10.979958 | -3.181253 |
| H | -2.043535 | 0.203709 | 10.982863 |
| H | -3.603913 | -3.992317 | 14.025818 |
| H | -4.991469 | -4.399463 | 13.022918 |
| C | -0.456085 | -11.903930 | -2.536340 |
| C | -0.798832 | -10.032548 | -4.154878 |
| C | -2.309886 | -10.214314 | -2.120194 |
| H | -1.308229 | -7.285005 | 11.096089 |
| H | -0.193361 | -6.235936 | 10.190633 |
| H | -0.175187 | -7.983471 | 9.922661 |
| H | -2.922413 | 2.060224 | 8.678666 |
| H | -2.272224 | 2.548098 | 10.259669 |
| H | -3.885825 | 1.814500 | 10.154080 |
| H | -4.045605 | -1.529043 | 13.674823 |
| H | -5.426546 | -2.355040 | 14.423688 |
| H | -5.487379 | -1.921363 | 12.711012 |
| C | -2.298862 | -4.502328 | 9.196162 |
| N | -3.260587 | -3.324471 | 9.356303 |
| H | -8.260018 | 4.900706 | 0.123971 |
| H | -4.525745 | 9.286052 | 3.377512 |
| H | -6.227962 | 9.249420 | 3.822155 |
| C | -4.286269 | -3.251719 | 8.215950 |
| C | -2.395802 | -2.059742 | 9.394169 |
| C | -4.073469 | -3.455332 | 10.650744 |
| H | -12.370919 | 10.616608 | 1.408379 |
| H | -12.143005 | 8.964125 | 0.799776 |
| H | -12.165378 | 10.331729 | -0.333952 |
| H | -9.219064 | 4.308729 | -2.128846 |
| H | -10.456600 | 5.569567 | -1.940221 |
| H | -10.450040 | 4.162787 | -0.855321 |
| H | -4.449279 | 11.764975 | 3.859717 |
| H | -5.014326 | 10.860218 | 5.281527 |
| H | -6.177638 | 11.742730 | 4.269921 |
| C | 10.560199 | -4.104141 | 1.165787 |
| N | 10.693032 | -2.711381 | 0.547153 |
| H | 11.548430 | 7.546782 | 8.947680 |
| H | 11.986266 | 8.805373 | 7.769396 |
| H | 13.068319 | 7.434636 | 8.037499 |
| C | 7.658873 | 11.023820 | 7.633382 |
| C | 8.834472 | 11.066260 | 8.625836 |
| C | 10.035887 | 11.890960 | 8.152585 |
| C | 9.786768 | 7.160656 | 6.765872 |
| C | 11.305778 | 6.916604 | 6.869421 |
| C | 12.011144 | 7.724015 | 7.965429 |
| C | 5.575467 | 8.470943 | 6.635403 |
| C | 4.723389 | 7.730654 | 7.680146 |
| C | 3.222295 | 7.949811 | 7.469129 |
| C | 8.147723 | 7.422907 | 3.841442 |
| C | 7.218687 | 6.224418 | 4.077344 |
| C | 7.559032 | 5.053264 | 3.150202 |
| H | 6.991326 | 10.760847 | 5.610814 |
| H | 8.743353 | 10.938457 | 5.734280 |
| H | 6.796107 | 10.531687 | 8.103875 |
| H | 7.330874 | 12.062285 | 7.461116 |
| H | 7.330437 | 8.419041 | 7.912298 |
| H | 7.266467 | 7.128327 | 6.710733 |
| H | 8.398542 | 9.545755 | 4.028608 |
| H | 6.741493 | 9.005789 | 4.326514 |
| H | 9.767679 | 9.275385 | 7.176417 |
| H | 10.079720 | 8.893974 | 5.479118 |
| H | 9.151993 | 10.050768 | 8.911554 |
| H | 8.443530 | 11.509395 | 9.554149 |
| H | 5.276566 | 8.138589 | 5.630987 |
| H | 5.359118 | 9.547570 | 6.692737 |
| H | 9.195440 | 7.153091 | 4.039795 |
| H | 8.120318 | 7.658938 | 2.764403 |
| H | 9.367837 | 6.451123 | 6.041397 |
| H | 9.324116 | 6.937514 | 7.738072 |
| H | 10.512402 | 11.470362 | 7.254743 |
| H | 10.804348 | 11.943036 | 8.935651 |
| H | 9.731295 | 12.919560 | 7.910024 |
| H | 5.010369 | 8.069993 | 8.688508 |
| H | 4.950200 | 6.653346 | 7.639100 |
| H | 6.176260 | 6.537010 | 3.908581 |
| C | 13.100476 | -2.267081 | 1.574194 |
| C | 13.915305 | -3.529420 | 1.912770 |
| C | 14.932914 | -3.923572 | 0.836772 |
| C | 11.260469 | -5.276751 | 0.466197 |
| C | 10.524096 | -6.000057 | -0.671336 |
| C | 11.273481 | -7.264370 | -1.105412 |
| C | 8.659558 | -3.121919 | -1.084268 |
| C | 8.305967 | -2.988932 | -2.576214 |
| C | 6.888167 | -3.480207 | -2.882673 |
| C | 8.608530 | -1.755233 | 1.869651 |
| C | 8.313171 | -0.894623 | 3.114724 |
| C | 8.558467 | 0.606988 | 2.922132 |
| H | 9.619754 | 0.837315 | 2.751732 |
| H | 8.242973 | 1.166401 | 3.812758 |
| H | 7.987834 | 0.993017 | 2.064734 |
| H | 8.910937 | -1.267143 | 3.962164 |
| H | 7.259677 | -1.058129 | 3.384590 |
| H | 8.311741 | -2.790250 | 2.084932 |
| H | 7.983956 | -1.397240 | 1.041452 |
| H | 10.325935 | -0.702148 | 1.047280 |
| H | 10.678836 | -1.760547 | 2.424912 |
| H | 10.771749 | -3.148253 | -1.512660 |
| H | 10.145694 | -1.543160 | -1.117017 |
| H | 12.110177 | -1.314096 | -0.102834 |
| H | 12.568034 | -2.984620 | -0.419818 |
| H | 9.487521 | -4.300460 | 1.262123 |
| H | 10.962035 | -3.986260 | 2.178725 |
| H | 7.926524 | -2.556145 | -0.499315 |
| H | 8.566791 | -4.174271 | -0.784841 |
| H | 13.814099 | -1.455851 | 1.358200 |
| H | 12.559261 | -1.927418 | 2.467025 |
| H | 11.424871 | -6.010746 | 1.271335 |
| H | 12.269180 | -4.992517 | 0.134565 |
| H | 9.036103 | -3.550784 | -3.180644 |
| H | 8.403183 | -1.933591 | -2.875770 |
| H | 13.254127 | -4.379170 | 2.136719 |
| C | -9.540495 | 9.359885 | -0.230788 |
| C | -10.318265 | 10.167395 | 0.819111 |
| C | -11.834281 | 10.011422 | 0.665256 |
| C | -5.803045 | 10.252062 | 1.927954 |
| C | -5.448430 | 9.885075 | 3.377232 |
| C | -5.262412 | 11.132668 | 4.246329 |
| C | -7.973051 | 6.611273 | -1.158989 |
| C | -8.885939 | 5.623774 | -0.420433 |
| C | -9.805825 | 4.873772 | -1.389983 |
| C | -7.200903 | 6.871109 | 2.615801 |
| C | -7.874524 | 6.627437 | 3.980424 |
| C | -9.319293 | 6.118998 | 3.899498 |
| H | -9.705928 | 5.895729 | 4.903205 |
| H | -9.380821 | 5.196308 | 3.303851 |
| H | -9.997750 | 6.857850 | 3.449619 |
| H | -7.838166 | 7.552476 | 4.578231 |
| H | -7.263357 | 5.890595 | 4.521572 |
| H | -7.237508 | 5.939770 | 2.033974 |
| H | -6.139878 | 7.104755 | 2.781644 |
| H | -8.897418 | 7.706292 | 1.557816 |
| H | -7.971805 | 8.896679 | 2.479527 |
| H | -7.576326 | 9.539050 | -1.177586 |
| H | -7.774637 | 10.482240 | 0.298727 |
| H | -6.284474 | 6.567799 | 0.208853 |
| H | -6.160796 | 7.751904 | -1.099221 |
| H | -5.465915 | 9.464420 | -0.067687 |
| H | -5.159976 | 8.290319 | 1.222660 |
| H | -9.838316 | 8.302993 | -0.193087 |
| H | -9.845937 | 9.706109 | -1.230441 |
| H | -8.565014 | 7.347608 | -1.721961 |
| H | -7.425580 | 6.038589 | -1.924731 |
| H | -5.040787 | 10.956761 | 1.561080 |
| H | -6.742722 | 10.825776 | 1.907629 |
| H | -10.042452 | 11.229440 | 0.720672 |
| H | -10.021463 | 9.867217 | 1.836212 |
| H | -9.505837 | 6.134757 | 0.332293 |
| C | -3.272612 | -3.629835 | 11.937711 |
| C | -4.200796 | -3.646644 | 13.169626 |
| C | -4.824278 | -2.287795 | 13.507564 |
| C | -2.932622 | -5.887870 | 9.246732 |
| C | -1.885946 | -6.995224 | 9.008984 |
| C | -0.833650 | -7.125975 | 10.116048 |
| C | -3.142378 | -0.727776 | 9.378652 |
| C | -2.239301 | 0.396684 | 9.915469 |
| C | -2.865981 | 1.782832 | 9.741179 |
| C | -3.760298 | -3.103049 | 6.784047 |
| C | -3.497395 | -4.400539 | 6.001602 |
| C | -3.295507 | -4.132326 | 4.507108 |
| H | -2.468962 | -3.428538 | 4.335839 |
| H | -4.201034 | -3.695985 | 4.061650 |
| H | -3.068228 | -5.061902 | 3.967817 |
| H | -4.352553 | -5.081083 | 6.140913 |
| H | -2.614338 | -4.925908 | 6.394386 |
| H | -2.877470 | -2.446967 | 6.742611 |
| H | -4.549482 | -2.547675 | 6.253015 |
| H | -4.918548 | -2.397230 | 8.478117 |
| H | -4.905019 | -4.151395 | 8.310960 |
| H | -1.550845 | -4.377444 | 9.987121 |
| H | -1.790355 | -4.339671 | 8.238377 |
| H | -1.712749 | -2.133673 | 8.540688 |
| H | -1.786387 | -2.153095 | 10.299553 |
| H | -4.740652 | -4.311142 | 10.496442 |
| H | -4.701991 | -2.560010 | 10.692369 |
| H | -3.715539 | -5.977086 | 8.480949 |
| H | -3.413257 | -6.060811 | 10.221136 |
| H | -4.044474 | -0.767588 | 10.005973 |
| H | -3.477622 | -0.487316 | 8.359206 |
| H | -2.539775 | -2.820077 | 12.064878 |
| H | -2.708360 | -4.572073 | 11.908322 |
| H | -1.391322 | -6.829389 | 8.039045 |
| H | -2.431486 | -7.944734 | 8.915970 |
| H | -1.260367 | 0.365029 | 9.410264 |
| C | 0.585311 | -11.283053 | -1.608886 |
| C | 1.688679 | -12.304698 | -1.266814 |
| C | 1.220378 | -13.489368 | -0.414319 |
| C | -1.718322 | -8.933933 | -1.535130 |
| C | -2.683481 | -8.323535 | -0.497070 |
| C | -2.838596 | -9.139200 | 0.791916 |
| C | -2.056032 | -12.994491 | -4.827219 |
| C | -1.502825 | -12.611758 | -6.207686 |
| C | -1.377634 | -13.835379 | -7.121699 |
| C | -1.704667 | -9.126470 | -4.983312 |
| C | -0.855371 | -8.226574 | -5.897039 |
| C | -1.712153 | -7.266483 | -6.727629 |
| H | -2.256272 | -6.566161 | -6.078743 |
| H | -2.446997 | -7.812397 | -7.336391 |
| H | -1.086306 | -6.673033 | -7.407234 |
| H | -0.145903 | -7.649290 | -5.285262 |
| H | -0.250404 | -8.860611 | -6.564463 |
| H | -2.329796 | -8.495910 | -4.333500 |
| H | -2.388990 | -9.717269 | -5.607686 |
| H | -0.190243 | -10.669319 | -4.806123 |
| H | -0.111533 | -9.429541 | -3.551990 |
| H | -3.217161 | -11.205333 | -4.400402 |
| H | -3.081764 | -12.344325 | -3.054960 |
| H | 0.054484 | -12.390673 | -3.376254 |
| H | -1.043492 | -12.664813 | -2.008336 |
| H | -2.514300 | -10.956960 | -1.339567 |
| H | -3.265045 | -9.976172 | -2.604691 |
| H | -2.972837 | -13.587164 | -4.986228 |
| H | -1.366275 | -13.680485 | -4.315126 |
| H | 0.119092 | -10.942308 | -0.674326 |
| H | 1.056213 | -10.410801 | -2.082129 |
| H | -1.555153 | -8.193878 | -2.329492 |
| H | -0.746665 | -9.112611 | -1.059416 |
| H | -0.513372 | -12.139270 | -6.118636 |
| H | -2.167130 | -11.869546 | -6.677008 |
| H | 2.480311 | -11.763520 | -0.728021 |
| C | -2.929146 | 3.276895 | -9.362568 |
| C | -3.162397 | 4.793605 | -9.440438 |
| C | -4.620237 | 5.120344 | -9.783747 |
| C | 0.655860 | 2.197960 | -11.820176 |
| C | 0.202209 | 1.974731 | -13.277955 |
| C | -0.757477 | 0.795924 | -13.482380 |
| C | 1.220056 | 4.984488 | -10.104743 |
| C | 1.525501 | 6.433152 | -9.669928 |
| C | 0.380892 | 7.427124 | -9.896442 |
| C | 2.158538 | 1.987729 | -8.940289 |
| C | 2.881287 | 2.780636 | -7.840897 |
| C | 4.403891 | 2.697985 | -7.986237 |
| H | 4.755300 | 1.660756 | -7.883431 |
| H | 4.907949 | 3.301035 | -7.218886 |
| H | 4.731767 | 3.065432 | -8.970911 |
| H | 2.579472 | 2.385119 | -6.859176 |
| H | 2.575573 | 3.837472 | -7.849514 |
| H | 2.454250 | 2.347513 | -9.933157 |
| H | 2.519927 | 0.947503 | -8.896860 |
| H | 0.278723 | 0.919420 | -9.202398 |
| H | 0.364626 | 1.902643 | -7.736397 |
| H | -1.485007 | 3.162900 | -7.731309 |
| H | -1.748376 | 1.646172 | -8.618531 |
| H | -1.018993 | 3.501500 | -11.361916 |
| H | -1.261883 | 1.797523 | -10.942410 |
| H | 0.488020 | 4.364507 | -8.149017 |
| H | -0.751467 | 4.958575 | -9.251630 |
| H | -3.106561 | 2.820025 | -10.346981 |
| H | -3.712758 | 2.851568 | -8.712533 |
| H | 1.099867 | 1.265727 | -11.442806 |
| H | 1.441626 | 2.962197 | -11.814825 |
| H | 0.870886 | 4.998185 | -11.147912 |
| H | 2.152201 | 4.408739 | -10.079007 |
| H | -2.515141 | 5.250136 | -10.205421 |
| H | -2.898929 | 5.259231 | -8.477206 |
| H | 1.109686 | 1.807912 | -13.877130 |
| H | -0.252980 | 2.901393 | -13.663730 |
| H | 2.406662 | 6.764821 | -10.237855 |
| H | 1.824453 | 6.441855 | -8.609177 |
| H | -4.776359 | 6.205577 | -9.850249 |
| H | -5.302612 | 4.725520 | -9.016761 |
| H | -4.907839 | 4.678697 | -10.749203 |
| H | -0.329985 | -0.135328 | -13.081257 |
| H | -0.953318 | 0.640259 | -14.552220 |
| H | -1.730425 | 0.956493 | -12.996748 |
| H | 0.702993 | 8.447962 | -9.647615 |
| H | -0.497593 | 7.206194 | -9.273026 |
| H | 0.059216 | 7.424593 | -10.948894 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
Solvation input
| Solvent name: | Acetonitrile | |
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 2.76000 | Å |
| Dielectric Constant (EPSL) | 37.50000 | |
| 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: | 8366.10429632 | |
| COSMO surface volume: | 24193.39782232 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1719.998964 | eV |
| Kinetic Energy | 2026.057494 | eV |
| Coulomb (Steric+OrbInt) Energy | -589.339564 | eV |
| XC Energy | -2071.521228 | eV |
| Solvation | -12.981388 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -2367.783649 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000088473 |
| Orthogonalized Fragments: | 0.00498993044519 |
| SCF: | 0.01629371302538 |
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 |
|---|---|---|---|
| 20.35462345 | -9.55605019 | 14.55305042 | 17.410037 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 12.73916041 | 83.47124121 | 151.66572475 | 180.87797596 | 103.98273828 | -193.61713638 |
Timing
| Factor | |
|---|---|
| Cpu | 224702.42821500 |
| System | 8586.94647800 |
| Elapsed | 238705.80069613 |
Input file
Report data
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