GENERAL INFO
| Title: | alpha-_W18O54(SeO3)2__15_BP86_no_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312906 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C64H144N4O60Se2W18 |
| 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)
| 292 | |||
|---|---|---|---|
| alpha-_W18O54(SeO3)2__15_BP86_no_TZP_TBA | |||
| C | -4.983587 | 9.135875 | 0.853671 |
| C | -4.333227 | 9.703986 | -1.525199 |
| C | -1.251087 | -8.625643 | -4.814687 |
| H | -0.817714 | -7.890380 | -2.824420 |
| H | -0.475906 | -9.607239 | -3.045667 |
| C | 4.063748 | -11.577942 | -5.675272 |
| H | 4.282269 | -12.653646 | -3.814000 |
| H | 5.527153 | -11.439793 | -4.077993 |
| C | 4.844969 | -4.978637 | -5.535632 |
| H | 6.173029 | -4.514144 | -3.893942 |
| C | -4.349040 | 11.446023 | 0.266113 |
| C | -4.006472 | 13.926259 | -0.066846 |
| N | -4.061339 | 9.977719 | -0.045378 |
| O | -1.973278 | -0.239159 | 2.044044 |
| O | 0.453436 | -4.926600 | -0.039002 |
| O | -1.992103 | -6.338829 | -0.667911 |
| O | -3.236534 | -2.601614 | 2.972434 |
| O | -1.865268 | -3.942839 | 0.970859 |
| O | -2.958324 | -1.681920 | 0.161330 |
| O | -0.377569 | -2.308118 | 2.873779 |
| O | 0.054627 | -2.155294 | 0.364168 |
| Se | -0.115833 | -0.837924 | -0.796315 |
| W | -2.010215 | -2.185518 | 1.823545 |
| W | -1.357375 | -4.721834 | -0.735473 |
| O | -3.455708 | 0.136831 | -1.773892 |
| O | -0.535735 | -4.648481 | -2.490031 |
| O | -5.108995 | -2.148939 | -1.765924 |
| O | -2.803040 | -3.686170 | -1.512139 |
| O | -3.008959 | -1.767538 | -3.646409 |
| W | -3.384552 | -1.819750 | -1.710796 |
| O | -1.869896 | 0.780039 | -3.864368 |
| O | 3.207112 | 1.219879 | -0.657783 |
| O | 1.952032 | -4.215561 | -2.050153 |
| O | 1.268428 | -5.040476 | -4.748401 |
| O | 3.299433 | -5.465072 | 0.153632 |
| O | -1.846222 | -0.934729 | -6.107392 |
| O | 5.278262 | -0.602285 | -0.141138 |
| O | -0.536960 | -2.799130 | -4.484120 |
| O | 3.422105 | -2.660217 | -0.521025 |
| O | 0.454718 | -0.347197 | -4.397103 |
| O | 2.665833 | -0.809449 | 1.118922 |
| O | 3.753122 | -0.715114 | -2.529075 |
| O | -1.075324 | -1.609649 | -2.086242 |
| O | 1.476572 | -0.889810 | -1.588775 |
| W | -1.380887 | -0.993015 | -4.433184 |
| W | 3.578727 | -0.679160 | -0.586342 |
| W | 0.831699 | -3.792101 | -3.602264 |
| W | 2.227901 | -4.106147 | -0.120749 |
| O | 2.151593 | 1.438601 | -3.226930 |
| O | 0.707379 | 0.200786 | 2.474479 |
| O | 3.208434 | -0.183381 | -5.275222 |
| O | 2.262044 | -1.722284 | 3.868082 |
| O | 2.043737 | -2.371948 | -3.964457 |
| O | 2.001072 | -3.348067 | 1.631430 |
| W | 2.302392 | -0.396013 | -3.810727 |
| W | 1.389034 | -1.610129 | 2.373730 |
| O | -1.327609 | 5.458736 | 1.284515 |
| O | -4.152008 | 6.076520 | 1.135435 |
| O | -3.894305 | 1.317368 | 3.394080 |
| O | -3.034014 | 3.505945 | 1.870529 |
| O | -3.611364 | 1.361084 | 0.521291 |
| O | -1.136893 | 2.064002 | 3.323116 |
| O | -0.723043 | 2.150041 | 0.869720 |
| Se | -0.350477 | 2.008453 | -0.859565 |
| W | -2.660478 | 1.563287 | 2.201732 |
| W | -3.029041 | 4.865554 | 0.552837 |
| O | -2.314735 | 5.687218 | -1.085734 |
| O | -5.814071 | 1.642093 | -1.383456 |
| O | -4.135954 | 3.733745 | -0.546484 |
| O | -3.741600 | 2.570545 | -3.098235 |
| W | -4.093855 | 1.904695 | -1.286069 |
| O | 0.262884 | 6.127233 | -0.660981 |
| O | -0.939498 | 7.379020 | -2.970875 |
| O | 1.037602 | 6.924197 | 2.025524 |
| O | -2.392586 | 2.967006 | -5.590525 |
| O | 4.702828 | 3.359706 | 0.428058 |
| O | -1.766143 | 4.655556 | -3.482835 |
| O | 2.326498 | 4.792615 | 0.555161 |
| O | -0.023571 | 2.721617 | -3.871584 |
| O | 2.186864 | 2.288632 | 1.468983 |
| O | 3.132388 | 3.660229 | -1.955832 |
| O | -1.814623 | 2.769329 | -1.515422 |
| O | 0.837768 | 3.305696 | -1.045441 |
| W | -1.966079 | 2.749528 | -3.919473 |
| W | 3.049808 | 3.091958 | -0.075329 |
| W | -0.772059 | 5.790385 | -2.270349 |
| W | 0.607892 | 5.480358 | 1.157618 |
| O | 2.600232 | 3.769839 | -4.764377 |
| O | 1.532080 | 2.187443 | 4.296029 |
| O | 0.836482 | 5.079196 | -3.074344 |
| O | 0.618274 | 4.095864 | 2.476108 |
| W | 1.750508 | 3.354049 | -3.310094 |
| W | 0.721210 | 2.138638 | 2.761688 |
| C | -2.619292 | 9.596526 | 0.364219 |
| C | -7.246365 | 8.333009 | 1.575392 |
| C | -4.401147 | 8.072449 | -3.458880 |
| C | -0.133005 | 9.770991 | 0.077291 |
| C | -6.487079 | 9.319920 | 0.668975 |
| C | -4.355102 | 8.233797 | -1.928298 |
| C | -3.460763 | 12.513933 | -0.365843 |
| C | -1.495565 | 9.880161 | -0.630952 |
| H | 4.480414 | -4.196022 | -3.546753 |
| H | -1.223350 | -7.643135 | -5.306811 |
| H | -2.299582 | -8.862623 | -4.590063 |
| H | -0.884762 | -9.373929 | -5.533894 |
| H | 4.291286 | -10.603879 | -6.130352 |
| H | 2.989420 | -11.769480 | -5.812832 |
| H | 4.611484 | -12.337165 | -6.249081 |
| H | 5.007570 | -3.997607 | -6.001240 |
| H | 3.797260 | -5.246794 | -5.728578 |
| H | 5.493648 | -5.706093 | -6.049128 |
| C | -8.765324 | 8.439013 | 1.412208 |
| C | -5.289684 | 14.290930 | -0.822282 |
| C | 1.036558 | 9.980094 | -0.887283 |
| C | -5.663521 | 8.629566 | -4.126484 |
| H | -5.748925 | 9.722526 | -4.025708 |
| H | -6.573305 | 8.180077 | -3.699206 |
| H | -5.661528 | 8.408312 | -5.202283 |
| H | -4.317370 | 6.997874 | -3.673675 |
| H | -3.501403 | 8.531561 | -3.897612 |
| H | -5.226684 | 7.727865 | -1.485654 |
| H | -3.464340 | 7.711115 | -1.553081 |
| H | -3.552623 | 10.237460 | -2.079863 |
| H | -5.291715 | 10.191341 | -1.741688 |
| H | -4.684453 | 9.388954 | 1.881198 |
| H | -4.701425 | 8.088004 | 0.689379 |
| H | -4.297682 | 11.525444 | 1.361311 |
| H | -5.391583 | 11.602515 | -0.031217 |
| H | -2.648055 | 8.523104 | 0.592544 |
| H | -2.452998 | 10.129240 | 1.312285 |
| H | -6.773722 | 9.131225 | -0.377206 |
| H | -6.806614 | 10.344479 | 0.912601 |
| H | -3.396728 | 12.380696 | -1.456110 |
| H | -2.441629 | 12.437510 | 0.034211 |
| H | -1.583389 | 10.881130 | -1.073724 |
| H | -1.524874 | 9.154470 | -1.456633 |
| H | -6.972258 | 8.520210 | 2.626327 |
| H | -6.912671 | 7.308237 | 1.352544 |
| H | -3.219593 | 14.648588 | -0.329367 |
| H | -4.164020 | 14.035990 | 1.019428 |
| H | -0.038429 | 8.783472 | 0.553050 |
| H | -0.084937 | 10.513351 | 0.893105 |
| H | -9.130835 | 9.443424 | 1.671651 |
| H | -9.278879 | 7.718877 | 2.062380 |
| H | -9.070688 | 8.228285 | 0.376710 |
| H | -5.589503 | 15.323973 | -0.601288 |
| H | -6.138013 | 13.646487 | -0.550383 |
| H | -5.144126 | 14.213629 | -1.909672 |
| H | 1.994729 | 9.886948 | -0.359941 |
| H | 1.001779 | 10.976604 | -1.353595 |
| H | 1.019285 | 9.228776 | -1.688373 |
| C | -10.303955 | 0.694376 | -1.144441 |
| C | -9.473370 | -0.552868 | -1.458423 |
| H | -9.675579 | 1.595866 | -1.150248 |
| H | -10.767105 | 0.617449 | -0.151732 |
| H | -11.109778 | 0.837020 | -1.880791 |
| C | -8.800401 | -0.474492 | -2.840652 |
| H | -8.697197 | -0.682045 | -0.689547 |
| H | -10.114503 | -1.448791 | -1.411395 |
| C | -7.992612 | -1.743585 | -3.093986 |
| H | -9.579528 | -0.332558 | -3.608392 |
| H | -8.148979 | 0.410290 | -2.856298 |
| N | -7.386231 | -1.913304 | -4.501396 |
| H | -7.133540 | -1.806007 | -2.411820 |
| H | -8.617460 | -2.632430 | -2.935905 |
| C | -8.470189 | -1.979325 | -5.565289 |
| C | -6.489319 | -0.689099 | -4.756843 |
| C | -6.550597 | -3.208096 | -4.434760 |
| C | -9.556380 | -3.030987 | -5.335846 |
| H | -7.955745 | -2.164124 | -6.515275 |
| H | -8.903063 | -0.973169 | -5.617621 |
| C | -5.625102 | -0.679059 | -6.014132 |
| H | -5.854271 | -0.611363 | -3.865138 |
| H | -7.177213 | 0.164494 | -4.762264 |
| C | -6.204079 | -3.914721 | -5.742521 |
| H | -7.120444 | -3.891735 | -3.792069 |
| H | -5.648808 | -2.928834 | -3.877091 |
| C | -10.438880 | -3.230240 | -6.582866 |
| H | -10.195364 | -2.739227 | -4.488536 |
| H | -9.097055 | -3.995709 | -5.071531 |
| C | -5.076265 | 0.741823 | -6.261484 |
| H | -6.194508 | -0.996166 | -6.902755 |
| H | -4.778445 | -1.366941 | -5.889005 |
| C | -5.317855 | -5.136894 | -5.440425 |
| H | -5.669919 | -3.248596 | -6.431318 |
| H | -7.114726 | -4.257332 | -6.259753 |
| C | -11.272257 | -2.005956 | -6.978584 |
| H | -11.113816 | -4.076417 | -6.383622 |
| H | -9.805923 | -3.540454 | -7.429734 |
| C | -6.095154 | 1.712442 | -6.865858 |
| H | -4.208911 | 0.656095 | -6.930244 |
| H | -4.679942 | 1.151793 | -5.320171 |
| C | -4.980263 | -5.937801 | -6.701023 |
| H | -5.830927 | -5.788674 | -4.714199 |
| H | -4.392486 | -4.799067 | -4.951991 |
| H | -10.646786 | -1.155764 | -7.285124 |
| H | -11.908108 | -1.673031 | -6.145608 |
| H | -11.932279 | -2.241994 | -7.823853 |
| H | -5.640258 | 2.700828 | -7.011660 |
| H | -6.977598 | 1.857034 | -6.221957 |
| H | -6.450060 | 1.358158 | -7.847086 |
| H | -4.372577 | -6.818069 | -6.456082 |
| H | -4.410491 | -5.330193 | -7.418801 |
| H | -5.891773 | -6.290520 | -7.205739 |
| C | 13.318685 | 1.460991 | -1.069251 |
| C | 12.273023 | 1.980093 | -0.077576 |
| H | 14.281102 | 1.971505 | -0.931078 |
| H | 12.998767 | 1.626374 | -2.108183 |
| H | 13.490986 | 0.382324 | -0.939407 |
| C | 10.913033 | 1.279719 | -0.237845 |
| H | 12.639260 | 1.839936 | 0.952872 |
| H | 12.143501 | 3.066416 | -0.213401 |
| C | 9.922852 | 1.821093 | 0.792851 |
| H | 10.548332 | 1.427593 | -1.261336 |
| H | 11.054351 | 0.197328 | -0.099889 |
| N | 8.485542 | 1.282225 | 0.783148 |
| H | 10.312239 | 1.616862 | 1.798617 |
| H | 9.821809 | 2.911775 | 0.700498 |
| C | 7.947119 | 1.546666 | 2.201413 |
| C | 8.415827 | -0.204569 | 0.444435 |
| C | 7.592956 | 2.059237 | -0.209102 |
| C | 6.504694 | 1.164636 | 2.497367 |
| H | 8.101588 | 2.623010 | 2.363652 |
| H | 8.627350 | 1.009435 | 2.874674 |
| C | 9.095492 | -1.138617 | 1.442860 |
| H | 8.868995 | -0.307049 | -0.549195 |
| H | 7.347579 | -0.434109 | 0.342528 |
| C | 8.157133 | 2.305798 | -1.605393 |
| H | 7.376626 | 3.018252 | 0.279278 |
| H | 6.654335 | 1.495093 | -0.253560 |
| C | 6.233736 | 1.377512 | 3.999062 |
| H | 6.309832 | 0.114419 | 2.236914 |
| H | 5.807139 | 1.776147 | 1.907860 |
| C | 9.133855 | -2.586597 | 0.913709 |
| H | 8.555524 | -1.130169 | 2.401624 |
| H | 10.125110 | -0.807296 | 1.650510 |
| C | 7.093367 | 2.962868 | -2.516075 |
| H | 8.485402 | 1.366208 | -2.076512 |
| H | 9.032547 | 2.968648 | -1.541401 |
| C | 4.804693 | 1.006900 | 4.399029 |
| H | 6.427606 | 2.432359 | 4.256304 |
| H | 6.953193 | 0.779379 | 4.585579 |
| C | 7.760186 | -3.261526 | 0.820763 |
| H | 9.782732 | -3.170985 | 1.584532 |
| H | 9.627463 | -2.598176 | -0.072958 |
| C | 6.135011 | 1.962556 | -3.165439 |
| H | 7.622939 | 3.524356 | -3.300104 |
| H | 6.523091 | 3.706622 | -1.938041 |
| H | 4.067818 | 1.623656 | 3.869409 |
| H | 4.646329 | 1.161009 | 5.474608 |
| H | 4.580609 | -0.045323 | 4.175789 |
| H | 7.076752 | -2.740650 | 0.136961 |
| H | 7.271451 | -3.298612 | 1.804961 |
| H | 7.863201 | -4.295271 | 0.464123 |
| H | 5.395443 | 2.481845 | -3.787224 |
| H | 5.576362 | 1.377842 | -2.423792 |
| H | 6.677351 | 1.255443 | -3.810234 |
| C | 7.239080 | -9.076960 | 0.695325 |
| C | 5.772892 | -8.714138 | 0.446846 |
| H | 7.461420 | -9.105404 | 1.770617 |
| H | 7.914873 | -8.341806 | 0.234413 |
| H | 7.485387 | -10.064973 | 0.277922 |
| C | 5.423306 | -8.680234 | -1.051706 |
| H | 5.120389 | -9.440716 | 0.957791 |
| H | 5.547299 | -7.733781 | 0.892854 |
| C | 3.950174 | -8.317026 | -1.223550 |
| H | 6.075741 | -7.956211 | -1.555475 |
| H | 5.641817 | -9.667251 | -1.488226 |
| N | 3.401778 | -8.177256 | -2.656125 |
| H | 3.333760 | -9.089159 | -0.745095 |
| H | 3.719394 | -7.360036 | -0.732689 |
| C | 1.874502 | -8.348752 | -2.531846 |
| C | 3.990019 | -9.207445 | -3.606058 |
| C | 3.649724 | -6.763629 | -3.216353 |
| C | 1.067083 | -8.287012 | -3.822858 |
| H | 1.555354 | -7.563870 | -1.832835 |
| H | 1.727279 | -9.317010 | -2.036845 |
| C | 3.658879 | -10.664121 | -3.290951 |
| H | 5.074792 | -9.052429 | -3.590373 |
| H | 3.633589 | -8.928960 | -4.603958 |
| C | 5.090302 | -6.267198 | -3.298877 |
| H | 3.064273 | -6.087210 | -2.578956 |
| H | 3.185416 | -6.764792 | -4.208102 |
| C | -0.407777 | -8.621709 | -3.536762 |
| H | 1.454299 | -9.008486 | -4.561440 |
| H | 1.121879 | -7.285533 | -4.273106 |
| C | 4.447887 | -11.634157 | -4.192260 |
| H | 2.582884 | -10.850932 | -3.423973 |
| H | 3.892920 | -10.886455 | -2.239413 |
| C | 5.157186 | -4.911206 | -4.037049 |
| H | 5.739814 | -6.987764 | -3.822691 |
| H | 5.491347 | -6.124717 | -2.286734 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1320.609944 | eV |
| Kinetic Energy | 1485.925656 | eV |
| Coulomb (Steric+OrbInt) Energy | -403.320277 | eV |
| XC Energy | -1532.521704 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1770.526268 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000083301 |
| Orthogonalized Fragments: | 0.00405989934596 |
| SCF: | 0.01125282486484 |
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 |
|---|---|---|---|
| 1.41508578 | -0.74784057 | -3.70298855 | 3.777749 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 172.33678035 | -151.96133647 | 111.78886303 | 158.62682462 | 111.06292144 | -330.96360497 |
Timing
| Factor | |
|---|---|
| Cpu | 121403.77317700 |
| System | 8040.89451100 |
| Elapsed | 134291.89637709 |
Input file
Report data
This HTML file
