GENERAL INFO
| Title: | alpha-_W18O54(PO4)2__6-_BP86_no_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312874 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C96H216N6O62P2W18 |
| Calculation type: | Geometry optimization (Phase gas) |
| 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_no_TZP_TBA | |||
| P | 0.350716 | -0.620718 | -1.880832 |
| W | 1.733514 | 2.131407 | -3.718074 |
| W | -0.911602 | -3.294720 | 0.186303 |
| W | 2.318452 | -2.992650 | -3.752639 |
| W | 2.486244 | -2.769748 | 0.017185 |
| W | -1.113126 | -3.424910 | -3.574246 |
| W | -1.975008 | 1.550950 | -3.545671 |
| W | -3.254594 | -1.009797 | -1.631278 |
| W | 0.201446 | -0.863522 | -5.457387 |
| W | 3.891911 | 0.002580 | -2.099140 |
| O | 1.502965 | 0.419672 | -2.044555 |
| O | -1.048498 | 0.054019 | -1.881736 |
| O | 0.563423 | -1.511238 | -0.618020 |
| O | 0.414276 | -1.596201 | -3.157241 |
| O | -1.267455 | 0.209955 | -4.773150 |
| O | -2.485557 | -2.232056 | -2.963104 |
| O | 3.534247 | -1.279015 | -0.672300 |
| O | 3.375980 | -1.404407 | -3.323325 |
| O | -2.362557 | -2.138551 | -0.319097 |
| O | 1.338217 | 0.602079 | -4.928910 |
| O | -0.836564 | -3.842158 | -1.679824 |
| O | -0.176758 | 2.309589 | -3.587078 |
| O | 2.404302 | -3.363993 | -1.853712 |
| O | 3.901931 | 1.390794 | -0.698548 |
| O | -3.406867 | 0.366480 | -2.996290 |
| O | 2.317058 | -1.811958 | 1.677187 |
| O | -0.945897 | -2.448247 | -5.236987 |
| O | 3.506357 | 1.368339 | -3.416807 |
| O | -0.756865 | -2.273705 | 1.848966 |
| O | 1.724683 | -2.083140 | -5.383165 |
| O | -3.464612 | 0.326316 | -0.237725 |
| O | -2.304299 | 2.677253 | -1.987452 |
| O | 0.718361 | -4.107985 | -3.884708 |
| O | 1.943646 | 3.308339 | -2.222069 |
| O | 0.943792 | -3.867674 | 0.428724 |
| O | 2.108260 | 3.263211 | -5.012164 |
| O | -1.726786 | -4.709404 | 0.812922 |
| O | 3.522324 | -4.090007 | -4.385433 |
| O | 3.760613 | -3.883465 | 0.514756 |
| O | -2.017977 | -4.836800 | -4.092432 |
| O | -2.801511 | 2.525783 | -4.738411 |
| O | -4.871315 | -1.649299 | -1.632975 |
| O | 0.064441 | -0.598495 | -7.188224 |
| O | 5.629319 | -0.148044 | -2.273961 |
| P | 0.194714 | 1.823428 | 1.341357 |
| W | 1.582851 | 4.478040 | -0.708684 |
| W | -0.997055 | -0.984368 | 3.229720 |
| W | 1.924415 | 3.092239 | 4.206186 |
| W | 2.400151 | -0.461554 | 3.074078 |
| W | -1.483128 | 2.572652 | 4.419863 |
| W | -2.106213 | 3.884428 | -0.516534 |
| W | -3.364646 | 1.305173 | 1.407606 |
| W | -0.243400 | 5.192780 | 2.510225 |
| W | 3.714308 | 2.338524 | 0.948381 |
| O | 1.380135 | 2.311662 | 0.455599 |
| O | -1.167747 | 1.943344 | 0.597972 |
| O | 0.433903 | 0.380782 | 1.881770 |
| O | 0.125223 | 2.793796 | 2.622335 |
| O | -1.574747 | 4.745957 | 1.194637 |
| O | -2.757613 | 2.313683 | 3.003145 |
| O | 3.414462 | 0.647394 | 1.848121 |
| O | 3.038595 | 3.149749 | 2.630242 |
| O | -2.455065 | -0.199447 | 2.219173 |
| O | 1.031939 | 5.163882 | 1.038887 |
| O | -1.114344 | 0.691807 | 4.308235 |
| O | -0.300030 | 4.267803 | -1.082694 |
| O | 2.130523 | 1.168805 | 4.119551 |
| O | -3.551934 | 2.989035 | 0.451607 |
| O | -1.418256 | 4.483150 | 3.917339 |
| O | 3.324264 | 4.012337 | 0.032333 |
| O | 1.264424 | 4.886901 | 3.733404 |
| O | 0.281777 | 2.850804 | 5.238757 |
| O | 0.814646 | -1.237889 | 3.893916 |
| O | 1.967483 | 6.013134 | -1.445823 |
| O | -1.847456 | -1.993039 | 4.394680 |
| O | 3.068125 | 3.541314 | 5.463351 |
| O | 3.669002 | -1.173199 | 4.043839 |
| O | -2.524206 | 2.650956 | 5.842431 |
| O | -3.010780 | 5.250683 | -1.130819 |
| O | -5.019045 | 1.124562 | 1.960645 |
| O | -0.515896 | 6.908325 | 2.748899 |
| O | 5.413028 | 2.650301 | 1.307294 |
| N | 1.004897 | 2.964043 | -8.399812 |
| C | -0.187341 | 2.764728 | -7.406513 |
| C | 1.980682 | 1.827964 | -8.022312 |
| C | 0.440594 | 2.790733 | -9.804512 |
| C | 1.572009 | 4.356653 | -8.115744 |
| H | 2.678747 | -7.886581 | 0.248967 |
| H | -4.191223 | -7.173837 | -2.377738 |
| H | -3.925032 | -6.069249 | -1.036403 |
| H | 2.614179 | -13.255124 | -5.167975 |
| H | 3.478186 | -11.927867 | -4.366104 |
| H | 2.676606 | -11.651416 | -5.926014 |
| H | 0.475052 | -8.299447 | 1.477952 |
| H | 0.236531 | -6.535592 | 1.579524 |
| H | 1.577449 | -7.311287 | 2.443039 |
| H | -3.673677 | -8.020408 | 0.552797 |
| H | -4.032799 | -9.152235 | -0.773839 |
| H | -5.258959 | -7.996590 | -0.240965 |
| C | 4.254303 | 6.272031 | 2.174388 |
| N | 5.355026 | 6.378597 | 3.267074 |
| C | 6.693082 | -3.010168 | -0.491901 |
| C | 6.863830 | -0.847231 | 0.650217 |
| C | 6.517603 | -2.879115 | 2.024087 |
| C | 4.926475 | 7.348856 | 4.358275 |
| C | 5.526944 | 4.934126 | 3.779539 |
| C | 6.643451 | 6.851005 | 2.582972 |
| H | 6.739382 | 6.072804 | 6.271233 |
| H | 9.395854 | 6.751380 | 2.344210 |
| H | 9.767632 | 8.121181 | 3.384880 |
| H | 1.674871 | 8.670072 | 7.467523 |
| H | 2.113277 | 6.946493 | 7.468925 |
| H | 1.126492 | 7.602289 | 6.152355 |
| H | 8.763090 | 4.584292 | 6.605768 |
| H | 7.678606 | 3.215545 | 6.930397 |
| H | 7.708576 | 4.605106 | 8.034240 |
| C | -5.940820 | 7.646520 | 2.367557 |
| N | -5.277007 | 6.316831 | 2.743790 |
| H | 9.041289 | 1.469131 | 2.178749 |
| H | 9.146839 | -3.664236 | -1.757180 |
| H | 10.540716 | -3.974266 | -0.725145 |
| C | -6.100214 | 5.558304 | 3.773929 |
| C | -4.997155 | 5.490038 | 1.468607 |
| C | -3.870248 | 6.650389 | 3.294352 |
| H | 5.671458 | -7.013837 | -1.288181 |
| H | 7.345475 | -6.951608 | -1.881033 |
| H | 5.991766 | -6.875200 | -3.030597 |
| H | 7.789368 | 2.463634 | 0.217710 |
| H | 8.413402 | 1.191581 | -0.836248 |
| H | 9.544724 | 2.331904 | -0.090059 |
| H | 10.447951 | -1.906865 | -3.018558 |
| H | 11.264020 | -3.481391 | -3.072443 |
| H | 11.858883 | -2.211456 | -1.983274 |
| C | -0.077667 | -9.929913 | -3.234515 |
| N | -0.228449 | -8.496864 | -2.716516 |
| H | 0.567272 | -1.343525 | 8.092469 |
| H | -2.893172 | -1.129038 | 12.621957 |
| H | -4.357695 | -0.383716 | 11.996543 |
| C | 0.645730 | -8.379542 | -1.448392 |
| C | 0.204562 | -7.481852 | -3.777571 |
| C | -1.717110 | -8.352447 | -2.354786 |
| H | -5.437847 | -4.863030 | 10.036500 |
| H | -4.451000 | -5.186508 | 8.592129 |
| H | -6.012078 | -5.987403 | 8.790912 |
| H | 1.128551 | 1.576100 | 7.265505 |
| H | 2.358180 | 0.355113 | 7.633623 |
| H | 1.277702 | 0.934831 | 8.923318 |
| H | -1.537639 | 0.876512 | 11.850164 |
| H | -2.798326 | 1.308631 | 13.020483 |
| H | -3.032189 | 1.665275 | 11.305356 |
| C | -4.168021 | -2.392127 | 7.920671 |
| N | -3.531036 | -1.006194 | 7.950552 |
| H | -6.582439 | 3.184819 | 1.153669 |
| H | -2.748489 | 5.812666 | 5.690878 |
| H | -4.460588 | 5.904090 | 6.091639 |
| C | -4.219680 | -0.034958 | 6.957171 |
| C | -2.046944 | -1.202544 | 7.568216 |
| C | -3.658105 | -0.371309 | 9.328530 |
| H | -10.312098 | 8.626026 | 4.005509 |
| H | -10.185474 | 7.298638 | 2.834685 |
| H | -9.959149 | 8.975450 | 2.301266 |
| H | -7.433599 | 3.383325 | -1.201480 |
| H | -8.612481 | 4.610010 | -0.688627 |
| H | -8.743519 | 2.940754 | -0.091723 |
| H | -2.334532 | 7.953686 | 6.972063 |
| H | -3.091567 | 6.726529 | 8.005367 |
| H | -4.064832 | 8.065224 | 7.359054 |
| C | 8.756067 | -2.522257 | 0.876021 |
| N | 7.250484 | -2.339673 | 0.767954 |
| H | 8.542977 | 9.669404 | 1.783053 |
| H | 8.265843 | 8.297972 | 0.688147 |
| H | 9.914822 | 8.838431 | 1.025590 |
| C | 3.569836 | 7.551021 | 1.690975 |
| C | 4.315606 | 8.549128 | 0.784653 |
| C | 4.848226 | 7.946858 | -0.520728 |
| C | 7.701026 | 7.538003 | 3.449668 |
| C | 9.019887 | 7.733186 | 2.676222 |
| C | 8.925684 | 8.684146 | 1.477394 |
| C | 3.638956 | 6.995780 | 5.097478 |
| C | 3.232680 | 8.147992 | 6.029763 |
| C | 1.964568 | 7.825891 | 6.826527 |
| C | 6.712946 | 4.574097 | 4.675108 |
| C | 6.656712 | 4.980057 | 6.155170 |
| C | 7.763434 | 4.311021 | 6.977092 |
| H | 3.492138 | 5.606278 | 2.595159 |
| H | 4.722628 | 5.722796 | 1.348093 |
| H | 3.114397 | 8.084373 | 2.538231 |
| H | 2.712757 | 7.158562 | 1.119305 |
| H | 4.831500 | 8.326251 | 3.865299 |
| H | 5.760288 | 7.413971 | 5.064622 |
| H | 5.578897 | 4.330280 | 2.863027 |
| H | 4.589936 | 4.671744 | 4.283204 |
| H | 6.327015 | 7.528597 | 1.786645 |
| H | 7.055901 | 5.951252 | 2.105829 |
| H | 5.122883 | 9.066696 | 1.332556 |
| H | 3.592901 | 9.341775 | 0.535533 |
| H | 3.769691 | 6.078208 | 5.687946 |
| H | 2.815943 | 6.786319 | 4.399482 |
| H | 7.671977 | 4.869443 | 4.221063 |
| H | 6.714101 | 3.471553 | 4.639420 |
| H | 7.908080 | 6.953314 | 4.355474 |
| H | 7.337103 | 8.522637 | 3.781059 |
| H | 5.632537 | 7.194280 | -0.350001 |
| H | 5.277965 | 8.727322 | -1.164103 |
| H | 4.039862 | 7.448848 | -1.074279 |
| H | 3.070680 | 9.061782 | 5.432973 |
| H | 4.059975 | 8.376193 | 6.723857 |
| H | 5.673187 | 4.694706 | 6.558462 |
| C | 7.466207 | 0.108408 | 1.685676 |
| C | 8.763241 | 0.852152 | 1.309462 |
| C | 8.621622 | 1.759703 | 0.082084 |
| C | 9.590231 | -2.071591 | -0.336235 |
| C | 10.025358 | -3.186353 | -1.299728 |
| C | 10.950418 | -2.667927 | -2.404286 |
| C | 6.770939 | -4.530274 | -0.546493 |
| C | 6.303543 | -5.025700 | -1.925282 |
| C | 6.331462 | -6.552165 | -2.037019 |
| C | 7.169406 | -4.019381 | 2.805068 |
| C | 6.247937 | -4.462918 | 3.962959 |
| C | 5.062225 | -5.329752 | 3.526980 |
| H | 4.414775 | -4.816455 | 2.803813 |
| H | 4.442101 | -5.596975 | 4.393561 |
| H | 5.410884 | -6.265624 | 3.063736 |
| H | 5.878583 | -3.570840 | 4.493654 |
| H | 6.861874 | -5.020485 | 4.687505 |
| H | 8.128456 | -3.686438 | 3.229047 |
| H | 7.380687 | -4.885235 | 2.159741 |
| H | 5.518592 | -3.156400 | 1.661602 |
| H | 6.395604 | -2.021841 | 2.694688 |
| H | 7.223940 | -2.550364 | -1.334695 |
| H | 5.646275 | -2.688638 | -0.551843 |
| H | 5.769556 | -0.858196 | 0.730710 |
| H | 7.086775 | -0.541161 | -0.378199 |
| H | 8.928040 | -3.585408 | 1.075102 |
| H | 9.047685 | -1.969592 | 1.775570 |
| H | 6.115197 | -4.962422 | 0.221638 |
| H | 7.795841 | -4.890608 | -0.361170 |
| H | 6.691141 | 0.871804 | 1.852210 |
| H | 7.591529 | -0.395751 | 2.657256 |
| H | 10.500910 | -1.598362 | 0.064069 |
| H | 9.075538 | -1.273827 | -0.891998 |
| H | 6.938795 | -4.586660 | -2.712214 |
| H | 5.285128 | -4.658607 | -2.118527 |
| H | 9.603150 | 0.154856 | 1.164517 |
| C | -7.467620 | 7.683347 | 2.185403 |
| C | -8.262036 | 8.162537 | 3.410392 |
| C | -9.762165 | 8.271774 | 3.123378 |
| C | -3.775999 | 7.387270 | 4.637571 |
| C | -3.569832 | 6.517586 | 5.887740 |
| C | -3.249791 | 7.362785 | 7.123949 |
| C | -6.121846 | 5.183461 | 0.482805 |
| C | -7.132395 | 4.084821 | 0.838937 |
| C | -8.032687 | 3.737063 | -0.351068 |
| C | -5.571705 | 4.182007 | 4.168971 |
| C | -6.366584 | 3.604266 | 5.354850 |
| C | -7.831618 | 3.272363 | 5.048381 |
| H | -8.316507 | 2.799719 | 5.914597 |
| H | -7.906930 | 2.576987 | 4.200516 |
| H | -8.421898 | 4.167356 | 4.801818 |
| H | -6.310133 | 4.297781 | 6.211426 |
| H | -5.844677 | 2.690733 | 5.672343 |
| H | -5.635452 | 3.480496 | 3.326030 |
| H | -4.513016 | 4.234420 | 4.453385 |
| H | -7.108089 | 5.472903 | 3.357630 |
| H | -6.151992 | 6.216688 | 4.652243 |
| H | -5.428110 | 7.946560 | 1.445801 |
| H | -5.656107 | 8.361452 | 3.148888 |
| H | -4.518206 | 4.564743 | 1.803715 |
| H | -4.226688 | 6.067420 | 0.943047 |
| H | -3.409276 | 7.248001 | 2.499641 |
| H | -3.318674 | 5.703318 | 3.335878 |
| H | -7.854106 | 6.715493 | 1.839031 |
| H | -7.663042 | 8.381481 | 1.355483 |
| H | -6.633782 | 6.103243 | 0.158239 |
| H | -5.562316 | 4.844885 | -0.404742 |
| H | -2.893389 | 8.038528 | 4.537760 |
| H | -4.624739 | 8.076087 | 4.790031 |
| H | -7.872953 | 9.144714 | 3.726152 |
| H | -8.100049 | 7.482553 | 4.260840 |
| H | -7.766121 | 4.381798 | 1.691805 |
| C | -2.998521 | -1.131356 | 10.476544 |
| C | -3.269054 | -0.456941 | 11.835966 |
| C | -2.625130 | 0.923478 | 12.006729 |
| C | -5.583779 | -2.497336 | 8.482900 |
| C | -6.191061 | -3.890785 | 8.227261 |
| C | -5.479325 | -5.040367 | 8.951076 |
| C | -1.119830 | -0.012762 | 7.776537 |
| C | 0.336051 | -0.437571 | 7.504279 |
| C | 1.330484 | 0.671750 | 7.854705 |
| C | -4.463506 | -0.542152 | 5.534684 |
| C | -5.830794 | -1.183677 | 5.245987 |
| C | -5.972184 | -1.601549 | 3.778824 |
| H | -5.214025 | -2.351046 | 3.510692 |
| H | -5.837573 | -0.744296 | 3.105939 |
| H | -6.962528 | -2.037995 | 3.587302 |
| H | -6.628330 | -0.466242 | 5.508486 |
| H | -5.996715 | -2.065917 | 5.883292 |
| H | -3.645052 | -1.203102 | 5.209473 |
| H | -4.355691 | 0.340378 | 4.884771 |
| H | -3.565470 | 0.846699 | 6.934616 |
| H | -5.163061 | 0.253401 | 7.442016 |
| H | -3.486732 | -3.047048 | 8.475393 |
| H | -4.133050 | -2.704119 | 6.869745 |
| H | -2.041690 | -1.523077 | 6.516224 |
| H | -1.708394 | -2.050797 | 8.177848 |
| H | -4.734053 | -0.261841 | 9.514343 |
| H | -3.239411 | 0.635524 | 9.225204 |
| H | -6.233216 | -1.739337 | 8.023274 |
| H | -5.581359 | -2.308903 | 9.567904 |
| H | -1.179865 | 0.361581 | 8.810905 |
| H | -1.384589 | 0.818202 | 7.108515 |
| H | -1.912235 | -1.198476 | 10.316660 |
| H | -3.381137 | -2.162081 | 10.516805 |
| H | -6.206371 | -4.087214 | 7.143350 |
| H | -7.244139 | -3.859849 | 8.544797 |
| H | 0.447432 | -0.712854 | 6.445670 |
| C | 1.167470 | -7.003285 | -1.047126 |
| C | 1.907566 | -7.097121 | 0.303227 |
| C | 0.994346 | -7.328662 | 1.512313 |
| C | -2.147371 | -7.080338 | -1.641506 |
| C | -3.671763 | -7.070090 | -1.410984 |
| C | -4.181560 | -8.121002 | -0.417799 |
| C | 1.237124 | -10.278299 | -3.926205 |
| C | 1.302069 | -11.783593 | -4.233012 |
| C | 2.589183 | -12.176277 | -4.963795 |
| C | -0.549969 | -7.550004 | -5.102298 |
| C | 0.186915 | -6.719453 | -6.167932 |
| C | -0.584916 | -6.653320 | -7.487416 |
| H | -1.563843 | -6.175325 | -7.342722 |
| H | -0.754081 | -7.655893 | -7.910950 |
| H | -0.034764 | -6.062259 | -8.231700 |
| H | 0.350017 | -5.704663 | -5.778418 |
| H | 1.187335 | -7.151457 | -6.338713 |
| H | -1.558528 | -7.132781 | -4.973470 |
| H | -0.652398 | -8.586853 | -5.463352 |
| H | 1.278392 | -7.653478 | -3.924956 |
| H | 0.092988 | -6.486510 | -3.335950 |
| H | -0.917927 | -10.103049 | -3.918070 |
| H | -0.231140 | -10.570443 | -2.354421 |
| H | 1.502201 | -9.044083 | -1.617952 |
| H | 0.034210 | -8.821739 | -0.650742 |
| H | -1.936419 | -9.240868 | -1.745799 |
| H | -2.256666 | -8.453219 | -3.305822 |
| H | 2.100978 | -10.003219 | -3.301745 |
| H | 1.333989 | -9.714893 | -4.865418 |
| H | 0.363305 | -6.261915 | -0.963305 |
| H | 1.863360 | -6.624748 | -1.807863 |
| H | -1.894912 | -6.201480 | -2.248346 |
| H | -1.648297 | -6.973984 | -0.668855 |
| H | 0.429558 | -12.071214 | -4.842012 |
| H | 1.221729 | -12.352144 | -3.292098 |
| H | 2.443290 | -6.148194 | 0.441093 |
| C | -1.537175 | 3.419886 | -7.694656 |
| C | -1.698420 | 4.943843 | -7.574664 |
| C | -3.177589 | 5.343183 | -7.521037 |
| C | 1.386353 | 2.428342 | -10.949021 |
| C | 0.619073 | 2.331703 | -12.284027 |
| C | -0.383636 | 1.174405 | -12.368878 |
| C | 2.481732 | 5.007311 | -9.155013 |
| C | 2.992125 | 6.374172 | -8.653184 |
| C | 1.912427 | 7.454674 | -8.519198 |
| C | 3.449196 | 1.871159 | -8.471367 |
| C | 4.434305 | 2.549612 | -7.506942 |
| C | 5.888158 | 2.352818 | -7.944871 |
| H | 6.144805 | 1.284030 | -7.993210 |
| H | 6.581328 | 2.828948 | -7.238428 |
| H | 6.074849 | 2.784898 | -8.940555 |
| H | 4.287385 | 2.137033 | -6.498517 |
| H | 4.222074 | 3.625509 | -7.420253 |
| H | 3.568072 | 2.268680 | -9.488220 |
| H | 3.740361 | 0.809773 | -8.544839 |
| H | 1.482263 | 0.920421 | -8.382702 |
| H | 1.947392 | 1.788358 | -6.926062 |
| H | 0.212308 | 3.084481 | -6.435971 |
| H | -0.326296 | 1.676516 | -7.376343 |
| H | -0.096797 | 3.721900 | -10.031820 |
| H | -0.306787 | 1.994766 | -9.702869 |
| H | 2.072613 | 4.255963 | -7.142833 |
| H | 0.695099 | 4.991626 | -7.964550 |
| H | -1.957708 | 3.068833 | -8.650166 |
| H | -2.173941 | 2.967605 | -6.914223 |
| H | 1.867894 | 1.460788 | -10.747484 |
| H | 2.184247 | 3.173309 | -11.054554 |
| H | 1.938904 | 5.160682 | -10.101427 |
| H | 3.348075 | 4.371311 | -9.374191 |
| H | -1.219782 | 5.467571 | -8.420106 |
| H | -1.196616 | 5.290487 | -6.657109 |
| H | 1.364149 | 2.218744 | -13.086056 |
| H | 0.105782 | 3.287793 | -12.481901 |
| H | 3.763120 | 6.721556 | -9.358114 |
| H | 3.501796 | 6.236833 | -7.686114 |
| H | -3.293331 | 6.432943 | -7.441009 |
| H | -3.668227 | 4.882637 | -6.652485 |
| H | -3.712487 | 5.013995 | -8.424779 |
| H | 0.105317 | 0.211082 | -12.163044 |
| H | -0.824888 | 1.116259 | -13.373327 |
| H | -1.214262 | 1.283505 | -11.658182 |
| H | 2.361047 | 8.417067 | -8.238102 |
| H | 1.169273 | 7.210048 | -7.748103 |
| H | 1.378293 | 7.602276 | -9.470338 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1728.144678 | eV |
| Kinetic Energy | 2017.274139 | eV |
| Coulomb (Steric+OrbInt) Energy | -580.716253 | eV |
| XC Energy | -2072.317705 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -2363.904497 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000088871 |
| Orthogonalized Fragments: | 0.00499343508460 |
| SCF: | 0.01620728500585 |
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 |
|---|---|---|---|
| 2.05572084 | -0.75025236 | 4.72338673 | 4.782600 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -51.30476261 | -22.75095833 | -97.13932849 | 41.50586795 | 11.93539911 | 9.79889466 |
Timing
| Factor | |
|---|---|
| Cpu | 200911.76100200 |
| System | 13236.50426300 |
| Elapsed | 250903.42694807 |
Input file
Report data
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