GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_Water_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312877 |
| 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_Water_TZP_TBA | |||
| P | -0.433236 | 0.569633 | -2.635038 |
| W | -0.943729 | 3.329665 | -4.892429 |
| W | 0.212528 | -2.000263 | -0.203309 |
| W | 2.000612 | -0.846789 | -4.859009 |
| W | 2.836526 | -0.044776 | -1.268331 |
| W | -0.631583 | -2.823508 | -3.789859 |
| W | -3.801629 | 1.197063 | -3.728483 |
| W | -3.246649 | -1.361789 | -1.497869 |
| W | -1.194823 | -0.253027 | -6.041118 |
| W | 2.230160 | 2.737855 | -3.704738 |
| O | 0.006324 | 1.987687 | -3.109363 |
| O | -1.958895 | 0.515374 | -2.319271 |
| O | 0.421300 | 0.072379 | -1.430699 |
| O | -0.166643 | -0.439504 | -3.855369 |
| O | -2.813036 | 0.133568 | -5.056182 |
| O | -2.288512 | -2.296813 | -2.927457 |
| O | 2.819176 | 1.639792 | -2.220471 |
| O | 2.219169 | 1.072857 | -4.742050 |
| O | -1.696841 | -1.736580 | -0.399373 |
| O | -0.802130 | 1.637526 | -5.874889 |
| O | 0.147467 | -2.748983 | -2.017081 |
| O | -2.646640 | 2.659653 | -4.261732 |
| O | 2.643622 | -0.886094 | -3.027093 |
| O | 1.836804 | 4.148894 | -2.438381 |
| O | -4.338377 | -0.450187 | -2.832923 |
| O | 2.530940 | 0.943723 | 0.372336 |
| O | -1.339879 | -2.130400 | -5.485311 |
| O | 0.991805 | 3.534334 | -4.980659 |
| O | 0.168158 | -0.819488 | 1.329651 |
| O | 0.720481 | -0.589970 | -6.318657 |
| O | -3.816455 | -0.077875 | -0.161787 |
| O | -4.313441 | 2.223359 | -2.177507 |
| O | 1.160846 | -2.597217 | -4.555996 |
| O | -1.025617 | 4.686360 | -3.511869 |
| O | 2.118772 | -1.651855 | -0.426140 |
| O | -1.413963 | 4.325514 | -6.257064 |
| O | 0.287565 | -3.527271 | 0.653587 |
| O | 3.423498 | -1.329288 | -5.762421 |
| O | 4.552309 | -0.337744 | -1.069587 |
| O | -0.869269 | -4.542362 | -4.019201 |
| O | -5.227260 | 1.480399 | -4.708109 |
| O | -4.329016 | -2.672001 | -1.067905 |
| O | -1.778755 | -0.362009 | -7.690889 |
| O | 3.746608 | 3.363384 | -4.320705 |
| P | -1.102520 | 3.130427 | 0.438800 |
| W | -1.583078 | 5.746317 | -1.991319 |
| W | -0.425631 | 0.411918 | 2.703505 |
| W | 0.347175 | 5.461509 | 2.745904 |
| W | 2.199931 | 2.367069 | 1.635880 |
| W | -2.298280 | 3.497052 | 3.805242 |
| W | -4.435298 | 3.613313 | -0.826563 |
| W | -3.882452 | 1.053412 | 1.404955 |
| W | -2.844254 | 6.067485 | 1.551700 |
| W | 1.593505 | 5.153844 | -0.801135 |
| O | -0.511674 | 3.970536 | -0.733566 |
| O | -2.476324 | 2.499307 | 0.060586 |
| O | -0.094158 | 2.056367 | 0.946656 |
| O | -1.367914 | 4.142598 | 1.658099 |
| O | -4.052676 | 4.864068 | 0.627819 |
| O | -3.531758 | 2.433389 | 2.758942 |
| O | 2.295257 | 3.632616 | 0.172853 |
| O | 0.977786 | 5.803111 | 0.944219 |
| O | -2.219709 | 0.255699 | 1.995284 |
| O | -2.048356 | 6.370214 | -0.188244 |
| O | -1.096599 | 1.980412 | 3.672361 |
| O | -3.173060 | 4.652120 | -1.870496 |
| O | 1.402559 | 3.844089 | 2.663402 |
| O | -5.059122 | 2.295623 | 0.467432 |
| O | -3.241993 | 5.114600 | 3.220436 |
| O | 0.267967 | 6.281810 | -1.682636 |
| O | -1.174920 | 6.656349 | 2.392206 |
| O | -0.745441 | 4.648681 | 4.157580 |
| O | 1.394740 | 1.095298 | 2.875668 |
| O | -2.170510 | 7.153204 | -2.856593 |
| O | -0.457421 | -0.705019 | 4.051974 |
| O | 1.364013 | 6.521619 | 3.702835 |
| O | 3.808642 | 2.479336 | 2.322812 |
| O | -2.943029 | 3.331863 | 5.425612 |
| O | -5.969497 | 4.300459 | -1.312682 |
| O | -5.072827 | 0.152830 | 2.321934 |
| O | -3.837349 | 7.494678 | 1.766780 |
| O | 3.001263 | 6.190715 | -0.928579 |
| N | -1.253054 | 3.177682 | -10.163308 |
| C | -2.482256 | 2.865857 | -9.262230 |
| C | -0.099835 | 2.416897 | -9.476920 |
| C | -1.556869 | 2.619085 | -11.557371 |
| C | -1.060089 | 4.700021 | -10.133254 |
| H | 2.930448 | -11.700679 | -0.898419 |
| H | -3.542361 | -8.030414 | -0.758245 |
| H | -2.352831 | -6.930415 | -0.069837 |
| H | -0.029947 | -13.652869 | -7.194682 |
| H | -0.913633 | -14.715668 | -6.076467 |
| H | 0.763656 | -14.248032 | -5.720863 |
| H | 1.388190 | -13.275429 | 0.353192 |
| H | 1.315615 | -12.123549 | 1.704858 |
| H | 2.843391 | -12.934182 | 1.300748 |
| H | -1.794469 | -8.654621 | 1.715954 |
| H | -3.079631 | -9.706153 | 1.079102 |
| H | -3.489118 | -8.128230 | 1.763916 |
| C | 8.198771 | 9.083395 | 7.209273 |
| N | 8.469158 | 7.582150 | 6.952714 |
| C | 11.638390 | -2.794100 | -0.443819 |
| C | 13.591617 | -3.458417 | 0.859214 |
| C | 11.556679 | -2.760121 | 2.081870 |
| C | 7.573646 | 6.715261 | 7.831287 |
| C | 8.188395 | 7.398061 | 5.447029 |
| C | 9.956079 | 7.313883 | 7.250957 |
| H | 7.958924 | 4.447771 | 5.998876 |
| H | 12.338972 | 6.048676 | 6.706885 |
| H | 12.128681 | 4.683033 | 7.799044 |
| H | 3.264311 | 5.606780 | 9.305008 |
| H | 3.431734 | 5.940662 | 7.567980 |
| H | 3.490487 | 7.275969 | 8.739677 |
| H | 9.245907 | 3.483286 | 4.046988 |
| H | 7.973678 | 4.054464 | 2.946519 |
| H | 7.604555 | 2.814450 | 4.164923 |
| C | -9.131334 | 9.372161 | -0.209359 |
| N | -8.135760 | 8.361444 | 0.398953 |
| H | 15.287777 | -6.065161 | 2.510402 |
| H | 10.689792 | -5.023680 | -1.926009 |
| H | 9.955951 | -6.336246 | -1.007570 |
| C | -8.716085 | 7.674997 | 1.628673 |
| C | -7.676210 | 7.364896 | -0.685582 |
| C | -6.863282 | 9.163578 | 0.760656 |
| H | 7.987411 | -1.023264 | -1.607804 |
| H | 7.860195 | -2.654499 | -2.298476 |
| H | 8.282049 | -1.279485 | -3.340631 |
| H | 16.845956 | -4.913079 | 0.902164 |
| H | 15.673219 | -5.130635 | -0.412541 |
| H | 16.419480 | -6.545984 | 0.343313 |
| H | 12.272939 | -6.652842 | -3.027078 |
| H | 10.576384 | -7.093485 | -3.315902 |
| H | 11.532384 | -7.982499 | -2.109857 |
| C | -1.647288 | -11.924634 | -3.032570 |
| N | -0.819078 | -10.780654 | -2.402413 |
| H | -1.650642 | 1.317908 | 10.352831 |
| H | -3.751689 | -2.656955 | 14.113564 |
| H | -4.993295 | -3.425099 | 13.129037 |
| C | 0.281482 | -11.437632 | -1.559078 |
| C | -0.183056 | -9.882252 | -3.456693 |
| C | -1.821605 | -10.016219 | -1.515525 |
| H | -1.412123 | -6.221562 | 11.324007 |
| H | -0.342132 | -5.195274 | 10.342019 |
| H | -0.310041 | -6.952167 | 10.139215 |
| H | -3.471276 | 2.920904 | 8.441626 |
| H | -2.170101 | 3.588675 | 9.448947 |
| H | -3.624175 | 2.912601 | 10.214757 |
| H | -4.715598 | -0.375194 | 13.555085 |
| H | -5.879922 | -1.426917 | 14.386473 |
| H | -6.024377 | -1.161521 | 12.643562 |
| C | -2.471009 | -3.523625 | 9.324910 |
| N | -3.425453 | -2.331322 | 9.413778 |
| H | -8.743806 | 4.758909 | -0.434426 |
| H | -5.436310 | 9.266687 | 3.158856 |
| H | -7.070819 | 8.858185 | 3.671403 |
| C | -4.447595 | -2.326942 | 8.266758 |
| C | -2.544858 | -1.078542 | 9.373055 |
| C | -4.247886 | -2.376859 | 10.706620 |
| H | -13.531502 | 9.674881 | 1.590947 |
| H | -13.136458 | 8.174857 | 0.726139 |
| H | -13.338963 | 9.692006 | -0.175877 |
| H | -9.695349 | 4.292773 | -2.720810 |
| H | -11.069921 | 5.363358 | -2.373448 |
| H | -10.860315 | 3.860495 | -1.449333 |
| H | -5.781834 | 11.640236 | 3.980273 |
| H | -6.034077 | 10.458538 | 5.283660 |
| H | -7.430497 | 11.217650 | 4.490365 |
| C | 11.550696 | -4.972692 | 0.848271 |
| N | 12.049068 | -3.528597 | 0.835811 |
| H | 12.106161 | 6.278802 | 9.781641 |
| H | 12.446269 | 7.630367 | 8.676411 |
| H | 13.625950 | 6.327670 | 8.864432 |
| C | 8.032945 | 9.571897 | 8.651961 |
| C | 9.261168 | 9.720654 | 9.568301 |
| C | 10.353291 | 10.646257 | 9.022006 |
| C | 10.363726 | 5.881248 | 7.593705 |
| C | 11.898067 | 5.750952 | 7.671847 |
| C | 12.550251 | 6.544210 | 8.810688 |
| C | 6.070354 | 6.923900 | 7.667450 |
| C | 5.305079 | 6.061783 | 8.685682 |
| C | 3.787218 | 6.230903 | 8.567571 |
| C | 8.614763 | 6.112375 | 4.739858 |
| C | 7.801778 | 4.831921 | 4.979777 |
| C | 8.176817 | 3.733374 | 3.978716 |
| H | 7.276147 | 9.301041 | 6.661022 |
| H | 9.013827 | 9.607848 | 6.695729 |
| H | 7.258320 | 8.987756 | 9.167094 |
| H | 7.592444 | 10.574546 | 8.523251 |
| H | 7.881169 | 6.918951 | 8.864501 |
| H | 7.835134 | 5.676769 | 7.611201 |
| H | 8.714379 | 8.240867 | 4.982883 |
| H | 7.114002 | 7.570758 | 5.322722 |
| H | 10.209615 | 7.974262 | 8.083123 |
| H | 10.493789 | 7.674343 | 6.364489 |
| H | 9.684715 | 8.738489 | 9.830733 |
| H | 8.891345 | 10.130678 | 10.520347 |
| H | 5.747838 | 6.646893 | 6.653435 |
| H | 5.796592 | 7.978785 | 7.813084 |
| H | 9.689379 | 5.925018 | 4.881657 |
| H | 8.515565 | 6.374677 | 3.673218 |
| H | 9.990828 | 5.172802 | 6.843430 |
| H | 9.932701 | 5.583277 | 8.560312 |
| H | 10.805876 | 10.264895 | 8.094848 |
| H | 11.162844 | 10.766907 | 9.754431 |
| H | 9.945635 | 11.644012 | 8.802502 |
| H | 5.629380 | 6.328471 | 9.704507 |
| H | 5.573119 | 5.003066 | 8.541257 |
| H | 6.727854 | 5.060346 | 4.893003 |
| C | 14.310089 | -4.239682 | 1.969435 |
| C | 14.894971 | -5.611438 | 1.587893 |
| C | 16.017592 | -5.544127 | 0.546998 |
| C | 11.954756 | -5.849078 | -0.347971 |
| C | 10.902075 | -5.996390 | -1.458013 |
| C | 11.345493 | -6.986800 | -2.538842 |
| C | 10.150630 | -2.543282 | -0.658897 |
| C | 9.913365 | -1.952037 | -2.058676 |
| C | 8.427349 | -1.713331 | -2.342019 |
| C | 10.170245 | -3.084128 | 2.635343 |
| C | 9.864897 | -2.203835 | 3.865080 |
| C | 9.716148 | -0.706145 | 3.571926 |
| H | 10.651055 | -0.255869 | 3.209756 |
| H | 9.427071 | -0.163234 | 4.482002 |
| H | 8.938970 | -0.525692 | 2.814632 |
| H | 10.649462 | -2.359279 | 4.623340 |
| H | 8.931525 | -2.579253 | 4.310043 |
| H | 10.129711 | -4.134739 | 2.951668 |
| H | 9.384651 | -2.939407 | 1.882399 |
| H | 11.646588 | -1.703724 | 1.802091 |
| H | 12.295849 | -2.956620 | 2.865387 |
| H | 12.053347 | -3.387319 | -1.267549 |
| H | 12.182911 | -1.842260 | -0.416962 |
| H | 13.800110 | -2.386270 | 0.943933 |
| H | 13.924920 | -3.774377 | -0.135472 |
| H | 10.460439 | -4.922558 | 0.928193 |
| H | 11.925401 | -5.392158 | 1.787943 |
| H | 9.765898 | -1.839641 | 0.092050 |
| H | 9.573222 | -3.474352 | -0.560549 |
| H | 15.135895 | -3.596372 | 2.309326 |
| H | 13.660144 | -4.353514 | 2.849141 |
| H | 12.154845 | -6.851016 | 0.060836 |
| H | 12.911193 | -5.520062 | -0.781050 |
| H | 10.329974 | -2.632897 | -2.818612 |
| H | 10.469511 | -1.005995 | -2.152509 |
| H | 14.102050 | -6.287715 | 1.236765 |
| C | -10.622952 | 9.009499 | -0.245422 |
| C | -11.456910 | 9.559485 | 0.922161 |
| C | -12.949496 | 9.258622 | 0.757377 |
| C | -6.964056 | 10.162168 | 1.923063 |
| C | -6.448357 | 9.679796 | 3.287317 |
| C | -6.422426 | 10.812110 | 4.318636 |
| C | -8.721114 | 6.625564 | -1.520946 |
| C | -9.473771 | 5.449704 | -0.883390 |
| C | -10.323240 | 4.698719 | -1.914066 |
| C | -7.853464 | 6.576907 | 2.248892 |
| C | -8.421528 | 6.115890 | 3.605580 |
| C | -9.784232 | 5.418002 | 3.524257 |
| H | -10.090246 | 5.054647 | 4.515051 |
| H | -9.744824 | 4.551512 | 2.847817 |
| H | -10.578060 | 6.089533 | 3.166898 |
| H | -8.485779 | 6.979165 | 4.287786 |
| H | -7.689486 | 5.427328 | 4.052003 |
| H | -7.797985 | 5.708429 | 1.577871 |
| H | -6.825307 | 6.933760 | 2.400497 |
| H | -9.686685 | 7.273221 | 1.327101 |
| H | -8.900082 | 8.476592 | 2.354817 |
| H | -8.741757 | 9.552013 | -1.217277 |
| H | -9.002416 | 10.299449 | 0.358419 |
| H | -7.005409 | 6.657390 | -0.185750 |
| H | -7.065388 | 7.977465 | -1.359342 |
| H | -6.617167 | 9.686502 | -0.169916 |
| H | -6.071038 | 8.427231 | 0.943102 |
| H | -10.779786 | 7.926775 | -0.346469 |
| H | -11.012038 | 9.442292 | -1.180319 |
| H | -9.423048 | 7.334971 | -1.982661 |
| H | -8.131825 | 6.223843 | -2.361505 |
| H | -6.361398 | 11.031822 | 1.619296 |
| H | -7.987367 | 10.554950 | 2.029258 |
| H | -11.301876 | 10.648543 | 0.982899 |
| H | -11.104373 | 9.145707 | 1.879298 |
| H | -10.127644 | 5.789168 | -0.065408 |
| C | -3.453640 | -2.382507 | 12.008066 |
| C | -4.387860 | -2.509820 | 13.228316 |
| C | -5.302116 | -1.301319 | 13.460279 |
| C | -3.104492 | -4.902585 | 9.469081 |
| C | -2.064180 | -6.019370 | 9.249055 |
| C | -0.972659 | -6.095303 | 10.323267 |
| C | -3.269006 | 0.261566 | 9.372607 |
| C | -2.246824 | 1.409974 | 9.431024 |
| C | -2.917051 | 2.785620 | 9.381677 |
| C | -3.915558 | -2.234352 | 6.832323 |
| C | -3.646768 | -3.559907 | 6.101963 |
| C | -3.376724 | -3.338316 | 4.610145 |
| H | -2.515126 | -2.672046 | 4.455182 |
| H | -4.246527 | -2.877715 | 4.118771 |
| H | -3.164181 | -4.287883 | 4.100350 |
| H | -4.521163 | -4.219099 | 6.224617 |
| H | -2.792036 | -4.090632 | 6.547317 |
| H | -3.031524 | -1.581862 | 6.775091 |
| H | -4.699083 | -1.697620 | 6.274505 |
| H | -5.094500 | -1.471717 | 8.485670 |
| H | -5.053254 | -3.230403 | 8.402933 |
| H | -1.715840 | -3.352584 | 10.099569 |
| H | -1.968711 | -3.423436 | 8.355554 |
| H | -1.919276 | -1.180360 | 8.478871 |
| H | -1.879901 | -1.160240 | 10.240165 |
| H | -4.869455 | -3.276544 | 10.629778 |
| H | -4.918960 | -1.513480 | 10.655263 |
| H | -3.914400 | -5.031562 | 8.737964 |
| H | -3.548226 | -5.024754 | 10.468251 |
| H | -3.946592 | 0.345934 | 10.235257 |
| H | -3.882304 | 0.373520 | 8.466517 |
| H | -2.861610 | -1.461044 | 12.109931 |
| H | -2.747005 | -3.224115 | 12.022041 |
| H | -1.603362 | -5.897308 | 8.255559 |
| H | -2.608893 | -6.974260 | 9.219026 |
| H | -1.540545 | 1.312073 | 8.591423 |
| C | 1.111426 | -10.546494 | -0.638115 |
| C | 2.313870 | -11.324590 | -0.066177 |
| C | 1.940218 | -12.478556 | 0.871467 |
| C | -1.469975 | -8.590240 | -1.095201 |
| C | -2.586082 | -7.995622 | -0.211860 |
| C | -2.743463 | -8.662758 | 1.159530 |
| C | -0.935785 | -12.980216 | -3.884126 |
| C | -0.696321 | -12.661578 | -5.367475 |
| C | -0.190567 | -13.888411 | -6.133799 |
| C | -1.143514 | -9.252443 | -4.460424 |
| C | -0.381206 | -8.314161 | -5.410931 |
| C | -1.299968 | -7.678751 | -6.458260 |
| H | -2.081458 | -7.070594 | -5.980665 |
| H | -1.795757 | -8.447255 | -7.069453 |
| H | -0.732640 | -7.024663 | -7.134410 |
| H | 0.114264 | -7.524304 | -4.824795 |
| H | 0.419570 | -8.880145 | -5.913480 |
| H | -1.932332 | -8.683745 | -3.946306 |
| H | -1.646438 | -10.027088 | -5.055516 |
| H | 0.562171 | -10.504075 | -3.966103 |
| H | 0.360350 | -9.105019 | -2.908277 |
| H | -2.442237 | -11.436232 | -3.606635 |
| H | -2.114170 | -12.407099 | -2.165686 |
| H | 0.944723 | -11.927529 | -2.281031 |
| H | -0.232669 | -12.216542 | -0.983165 |
| H | -1.973092 | -10.667236 | -0.646285 |
| H | -2.760460 | -10.000446 | -2.082168 |
| H | -1.608423 | -13.852051 | -3.836220 |
| H | -0.004580 | -13.320669 | -3.409583 |
| H | 0.500654 | -10.179261 | 0.197917 |
| H | 1.493044 | -9.672097 | -1.182159 |
| H | -1.357418 | -7.951360 | -1.981165 |
| H | -0.521419 | -8.548833 | -0.547395 |
| H | 0.030100 | -11.844536 | -5.486292 |
| H | -1.639624 | -12.312620 | -5.816756 |
| H | 2.940031 | -10.603615 | 0.479666 |
| C | -3.895303 | 3.074461 | -9.812229 |
| C | -4.416955 | 4.495968 | -10.069475 |
| C | -5.932718 | 4.503105 | -10.298428 |
| C | -0.394548 | 2.299696 | -12.494829 |
| C | -0.922889 | 1.772587 | -13.845290 |
| C | -1.629730 | 0.413620 | -13.773466 |
| C | -0.215634 | 5.353469 | -11.223123 |
| C | -0.097809 | 6.873145 | -10.983093 |
| C | -1.407264 | 7.654912 | -11.140521 |
| C | 1.361511 | 2.770692 | -9.783165 |
| C | 2.002044 | 3.849002 | -8.896213 |
| C | 3.506311 | 3.977009 | -9.158154 |
| H | 4.021964 | 3.023567 | -8.969796 |
| H | 3.958273 | 4.739310 | -8.509283 |
| H | 3.704668 | 4.263728 | -10.201739 |
| H | 1.828002 | 3.592987 | -7.838915 |
| H | 1.525957 | 4.827539 | -9.057654 |
| H | 1.516066 | 3.001302 | -10.843944 |
| H | 1.912032 | 1.830459 | -9.614447 |
| H | -0.298561 | 1.366314 | -9.718440 |
| H | -0.282574 | 2.543648 | -8.401253 |
| H | -2.317802 | 3.454889 | -8.349476 |
| H | -2.367432 | 1.805228 | -9.005013 |
| H | -2.242530 | 3.337442 | -12.024061 |
| H | -2.117873 | 1.696983 | -11.365790 |
| H | -0.656412 | 4.912709 | -9.135088 |
| H | -2.070576 | 5.114451 | -10.168250 |
| H | -4.064700 | 2.447251 | -10.699269 |
| H | -4.524662 | 2.624463 | -9.025888 |
| H | 0.256256 | 1.533974 | -12.049130 |
| H | 0.221580 | 3.186423 | -12.683691 |
| H | -0.671309 | 5.186260 | -12.209998 |
| H | 0.793934 | 4.927000 | -11.253620 |
| H | -3.930713 | 4.936797 | -10.953940 |
| H | -4.171483 | 5.142793 | -9.211885 |
| H | -0.059739 | 1.693270 | -14.522521 |
| H | -1.594874 | 2.522816 | -14.292424 |
| H | 0.640077 | 7.260548 | -11.701175 |
| H | 0.326324 | 7.052145 | -9.981923 |
| H | -6.297390 | 5.520593 | -10.493977 |
| H | -6.465829 | 4.115169 | -9.418079 |
| H | -6.205662 | 3.876471 | -11.160260 |
| H | -0.980187 | -0.344603 | -13.311109 |
| H | -1.889910 | 0.061774 | -14.781433 |
| H | -2.562941 | 0.455232 | -13.194530 |
| H | -1.224672 | 8.733635 | -11.039691 |
| H | -2.153312 | 7.381830 | -10.380660 |
| H | -1.853356 | 7.481796 | -12.131165 |
MOLECULAR INFO
| Charge: | 0 |
| 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: | 8908.38120292 | |
| COSMO surface volume: | 22648.21679866 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1719.637168 | eV |
| Kinetic Energy | 2025.935799 | eV |
| Coulomb (Steric+OrbInt) Energy | -588.271447 | eV |
| XC Energy | -2071.513447 | eV |
| Solvation | -15.290684 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -2368.776936 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000088438 |
| Orthogonalized Fragments: | 0.00495653594310 |
| SCF: | 0.01625202361854 |
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 |
|---|---|---|---|
| 21.57369531 | -16.64317324 | 22.11454175 | 27.677575 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 224.97725319 | -122.37991621 | 259.27058101 | -80.49746529 | 94.33512180 | -144.47978790 |
Timing
| Factor | |
|---|---|
| Cpu | 114838.69229200 |
| System | 4858.29526300 |
| Elapsed | 125291.61373281 |
Input file
Report data
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