GENERAL INFO
| Title: | alpha-_SiW12O40__4-_BP86_no_TZP_TBA |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/312978 |
| Program: | AMS 2021.106 |
| Author: | Jacobs, Jake |
| Formula: | C64H144N4O40SiW12 |
| 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)
| 265 | |||
|---|---|---|---|
| alpha-_SiW12O40__4-_BP86_no_TZP_TBA | |||
| Si | 0.789960 | 0.086607 | 0.299295 |
| W | 2.422784 | 3.142666 | -0.708510 |
| W | -2.413159 | 1.682202 | -0.109505 |
| W | -0.795760 | -2.894747 | 1.541900 |
| W | 3.998747 | -1.590634 | 0.500057 |
| W | 0.309302 | 3.203102 | 2.013823 |
| W | 1.669265 | -1.434570 | 3.448134 |
| W | 1.509945 | -2.974020 | -1.440897 |
| W | -0.286642 | 1.551253 | -2.792779 |
| W | -1.863010 | -1.300835 | -1.702118 |
| W | 3.096067 | -0.107622 | -2.460681 |
| W | 3.387857 | 1.690405 | 2.237445 |
| W | -1.427988 | 0.066303 | 3.141744 |
| O | 1.466327 | 1.514102 | 0.775561 |
| O | -0.478389 | 0.389765 | -0.711010 |
| O | 0.255541 | -0.742552 | 1.625934 |
| O | 1.916652 | -0.822395 | -0.495779 |
| O | 1.321357 | 0.479008 | -3.076280 |
| O | -0.457984 | 1.767694 | 3.048039 |
| O | -0.162167 | -2.236850 | -2.053767 |
| O | 2.472115 | 0.316588 | 3.305737 |
| O | -2.362562 | 0.679116 | 1.570605 |
| O | 4.119183 | 0.214542 | 1.228133 |
| O | -1.789651 | -2.180471 | 0.028574 |
| O | 3.234744 | 1.619590 | -1.619409 |
| O | 0.568673 | -3.372562 | 0.237661 |
| O | 0.869187 | 2.783649 | -1.837742 |
| O | 2.929206 | -1.989755 | 2.082092 |
| O | -1.152986 | 2.887982 | 0.740448 |
| O | 2.028055 | 2.971229 | 2.878963 |
| O | -1.366472 | -0.051710 | -3.136197 |
| O | 0.055105 | -0.625564 | 4.241300 |
| O | 2.477380 | -1.963799 | -2.791855 |
| O | 3.701900 | 2.908004 | 0.742876 |
| O | -1.886268 | -1.780463 | 2.724043 |
| O | 4.430897 | -0.847608 | -1.268624 |
| O | -3.059681 | 0.052243 | -0.999317 |
| O | -1.827911 | 2.318550 | -1.868622 |
| O | 3.186983 | -3.111865 | -0.427955 |
| O | 1.264574 | 4.115223 | 0.532796 |
| O | 0.542502 | -2.975548 | 2.960719 |
| O | 3.124895 | 4.505122 | -1.551122 |
| O | -3.904451 | 2.574797 | 0.048710 |
| O | -1.558347 | -4.459148 | 1.787934 |
| O | 5.533714 | -2.283666 | 0.937174 |
| O | -0.278919 | 4.631652 | 2.841634 |
| O | 2.385974 | -2.047810 | 4.926649 |
| O | 1.499344 | -4.558916 | -2.206915 |
| O | -0.434783 | 2.325369 | -4.360344 |
| O | -2.979547 | -2.313942 | -2.585118 |
| O | 4.027600 | 0.105626 | -3.926806 |
| O | 4.712566 | 2.117135 | 3.283074 |
| O | -2.575889 | 0.381923 | 4.427989 |
| H | 0.254824 | -0.765552 | -8.604772 |
| C | 2.716599 | 0.524470 | -6.931372 |
| H | 1.259555 | 0.279785 | -5.352414 |
| H | 0.559850 | 0.739037 | -6.916963 |
| C | 3.058696 | -2.771304 | -6.566714 |
| H | 1.106555 | -3.223152 | -5.774329 |
| H | 1.918922 | -1.909979 | -4.927677 |
| C | -2.999266 | -0.993774 | -6.055663 |
| H | -1.621174 | -0.437280 | -7.627830 |
| H | -1.448460 | 0.508688 | -6.130821 |
| C | 0.385991 | -3.257608 | -10.046469 |
| H | 2.693480 | 2.356186 | -5.772844 |
| H | -0.906919 | -2.931241 | -8.342940 |
| H | 0.609408 | -3.751707 | -7.954761 |
| H | 3.481972 | 0.044977 | -6.309904 |
| C | 2.906791 | 2.051570 | -6.808193 |
| H | 2.879450 | 0.231276 | -7.981065 |
| H | 3.917000 | -3.324983 | -4.660978 |
| C | 5.104403 | -4.254443 | -6.223692 |
| H | -3.966916 | 0.955320 | -5.957410 |
| H | -5.095704 | -0.404754 | -6.100654 |
| H | -4.174029 | 0.133831 | -7.521159 |
| H | 0.089083 | -1.267934 | -10.933756 |
| H | -1.390804 | -2.244437 | -10.816826 |
| H | -0.172938 | -2.610824 | -12.052962 |
| H | 2.321679 | 3.951511 | -7.691865 |
| H | 0.993599 | 2.794468 | -7.598265 |
| H | 2.264544 | 2.591715 | -8.829897 |
| H | 5.579383 | -4.989849 | -5.561262 |
| H | 5.804103 | -3.413440 | -6.338807 |
| H | 4.978502 | -4.725365 | -7.211452 |
| H | 3.724523 | -1.914036 | -6.726730 |
| H | 2.888680 | -3.240405 | -7.549719 |
| C | 3.765181 | -3.784203 | -5.648575 |
| H | -2.980642 | -1.131089 | -4.965098 |
| H | -3.201340 | -1.986038 | -6.493171 |
| C | -4.120882 | -0.023108 | -6.432698 |
| C | -0.309112 | -2.289521 | -11.011552 |
| H | 0.013928 | -4.276919 | -10.228462 |
| H | 1.467028 | -3.285500 | -10.260621 |
| H | 3.974603 | 2.261918 | -6.969554 |
| N | 0.860679 | -1.323479 | -6.669765 |
| C | -0.533548 | -1.450949 | -6.023882 |
| C | 0.801816 | -1.605101 | -8.160328 |
| C | 1.328354 | 0.123386 | -6.437609 |
| C | 1.743048 | -2.340590 | -5.922728 |
| C | -1.618477 | -0.502601 | -6.526712 |
| H | -0.374602 | -1.302112 | -4.947190 |
| H | -0.831816 | -2.494924 | -6.179493 |
| C | 0.172446 | -2.939966 | -8.554857 |
| H | 1.834626 | -1.552164 | -8.521539 |
| C | 2.072690 | 2.885800 | -7.786080 |
| H | 3.102996 | -4.649673 | -5.484249 |
| N | -0.069281 | -0.333063 | 8.396114 |
| C | -1.362521 | 0.440242 | 8.711369 |
| C | -0.334621 | -1.459392 | 7.389959 |
| C | 0.925594 | 0.688275 | 7.820266 |
| C | 0.433449 | -0.871955 | 9.746317 |
| C | -1.991996 | 1.228122 | 7.569742 |
| H | -1.098346 | 1.106626 | 9.545656 |
| H | -2.066706 | -0.308463 | 9.095293 |
| C | -1.466243 | -2.400332 | 7.813899 |
| H | 0.614848 | -1.996478 | 7.282468 |
| H | -0.527837 | -0.981042 | 6.420510 |
| C | 2.374068 | 0.257240 | 7.624760 |
| H | 0.875787 | 1.538644 | 8.517917 |
| H | 0.496757 | 1.002337 | 6.863022 |
| C | 1.297311 | -2.132982 | 9.748690 |
| H | -0.462196 | -1.052699 | 10.354598 |
| H | 0.973094 | -0.032335 | 10.206191 |
| C | -3.392911 | 1.720064 | 7.977509 |
| H | -2.083759 | 0.624031 | 6.654637 |
| H | -1.371666 | 2.098246 | 7.310505 |
| C | -1.426921 | -3.756516 | 7.084806 |
| H | -2.440602 | -1.926828 | 7.619852 |
| H | -1.414712 | -2.588788 | 8.898106 |
| H | 2.761460 | -0.244986 | 8.521354 |
| C | 3.263881 | 1.495768 | 7.369002 |
| H | 2.454948 | -0.444263 | 6.780693 |
| H | 2.137040 | -2.048725 | 9.047676 |
| H | 0.704103 | -2.999883 | 9.425266 |
| C | 1.838402 | -2.393824 | 11.164242 |
| H | -3.332213 | 2.280301 | 8.926730 |
| H | -4.037820 | 0.847065 | 8.173970 |
| C | -4.031415 | 2.596071 | 6.895137 |
| C | -1.760242 | -3.676081 | 5.594496 |
| H | -2.145556 | -4.421318 | 7.589813 |
| H | -0.432864 | -4.213148 | 7.226900 |
| H | 4.270257 | 1.126242 | 7.125503 |
| H | 3.361735 | 2.061712 | 8.311793 |
| C | 2.779235 | 2.422905 | 6.252355 |
| H | 0.998213 | -2.447789 | 11.876355 |
| H | 2.456027 | -1.538232 | 11.482036 |
| C | 2.664236 | -3.680969 | 11.246474 |
| H | -3.444635 | 3.511932 | 6.731372 |
| H | -5.049632 | 2.894649 | 7.181273 |
| H | -4.081051 | 2.058767 | 5.938699 |
| H | -1.023765 | -3.089187 | 5.032350 |
| H | -2.744283 | -3.214722 | 5.430826 |
| H | -1.785987 | -4.676952 | 5.143236 |
| H | 3.544035 | 3.171179 | 6.010716 |
| H | 1.865871 | 2.969255 | 6.529704 |
| H | 2.569784 | 1.865163 | 5.331401 |
| H | 3.037874 | -3.845649 | 12.265750 |
| H | 3.532266 | -3.639179 | 10.573345 |
| H | 2.064307 | -4.557750 | 10.963429 |
| N | 0.639003 | -7.664982 | 0.606649 |
| C | -0.693296 | -7.021623 | 0.166383 |
| C | 0.821939 | -9.021037 | -0.054776 |
| C | 1.780665 | -6.726489 | 0.168433 |
| C | 0.557435 | -7.756180 | 2.138825 |
| C | -0.891943 | -6.787146 | -1.324979 |
| H | -0.768003 | -6.076613 | 0.724020 |
| H | -1.475109 | -7.686471 | 0.555687 |
| C | -0.325070 | -10.012179 | 0.130341 |
| H | 1.754545 | -9.440734 | 0.340148 |
| H | 0.983562 | -8.804490 | -1.117170 |
| C | 3.198449 | -7.085869 | 0.615093 |
| H | 1.497986 | -5.731038 | 0.537908 |
| H | 1.717208 | -6.688605 | -0.923854 |
| C | 1.470582 | -8.755420 | 2.846674 |
| H | -0.488962 | -7.995313 | 2.368550 |
| H | 0.734516 | -6.732288 | 2.492892 |
| C | -2.311727 | -6.239725 | -1.564433 |
| H | -0.769980 | -7.721284 | -1.898996 |
| H | -0.160891 | -6.061342 | -1.710159 |
| C | 0.025686 | -11.401174 | -0.436095 |
| H | -1.233159 | -9.644256 | -0.369199 |
| H | -0.568618 | -10.115463 | 1.197820 |
| H | 3.317690 | -6.869605 | 1.685883 |
| C | 4.256914 | -6.277245 | -0.163323 |
| H | 3.405291 | -8.158624 | 0.468460 |
| H | 2.525594 | -8.569278 | 2.611120 |
| H | 1.245587 | -9.783293 | 2.522154 |
| C | 1.273712 | -8.667990 | 4.370267 |
| H | -2.445379 | -5.317563 | -0.979551 |
| H | -3.053804 | -6.961107 | -1.181191 |
| C | -2.583343 | -5.951197 | -3.042709 |
| C | 0.198648 | -11.442575 | -1.958942 |
| H | -0.779058 | -12.093646 | -0.147112 |
| H | 0.939907 | -11.776330 | 0.053542 |
| H | 5.217495 | -6.412912 | 0.356267 |
| H | 4.021895 | -5.205181 | -0.101703 |
| C | 4.410942 | -6.688211 | -1.630775 |
| H | 0.214363 | -8.850387 | 4.615142 |
| H | 1.495415 | -7.643205 | 4.708086 |
| C | 2.157318 | -9.664203 | 5.127015 |
| H | -1.885400 | -5.193689 | -3.423584 |
| H | -3.598096 | -5.558215 | -3.183408 |
| H | -2.478513 | -6.859370 | -3.657297 |
| H | 1.048474 | -10.834685 | -2.300869 |
| H | -0.704203 | -11.075832 | -2.469902 |
| H | 0.378799 | -12.470881 | -2.300231 |
| H | 5.240784 | -6.135938 | -2.091867 |
| H | 3.511723 | -6.456372 | -2.218525 |
| H | 4.630118 | -7.764144 | -1.730063 |
| H | 1.996866 | -9.591273 | 6.211551 |
| H | 3.223176 | -9.475469 | 4.933917 |
| H | 1.941530 | -10.700805 | 4.826108 |
| N | -0.521689 | 7.628960 | -0.115373 |
| C | -1.569798 | 6.697618 | 0.525770 |
| C | -0.505079 | 7.461998 | -1.634791 |
| C | -0.905733 | 9.062730 | 0.238037 |
| C | 0.827956 | 7.245233 | 0.536454 |
| C | -3.024561 | 6.937308 | 0.140548 |
| H | -1.421214 | 6.798845 | 1.609095 |
| H | -1.263716 | 5.679256 | 0.262432 |
| C | -0.378449 | 6.026367 | -2.133933 |
| H | 0.337176 | 8.064536 | -1.993966 |
| H | -1.430595 | 7.930343 | -1.992804 |
| C | 0.073741 | 10.177024 | -0.125138 |
| H | -1.078216 | 9.058460 | 1.324108 |
| H | -1.870186 | 9.237693 | -0.251317 |
| C | 2.117101 | 7.564981 | -0.217790 |
| H | 0.788889 | 6.161109 | 0.702426 |
| H | 0.807621 | 7.734919 | 1.519943 |
| C | -3.933078 | 5.914467 | 0.844474 |
| H | -3.160169 | 6.843171 | -0.948926 |
| H | -3.352989 | 7.949470 | 0.423497 |
| C | -0.067430 | 5.973300 | -3.639956 |
| H | -1.303902 | 5.463754 | -1.942480 |
| H | 0.419388 | 5.502319 | -1.591351 |
| H | 1.006398 | 10.057617 | 0.441776 |
| C | -0.522569 | 11.564707 | 0.189953 |
| H | 0.334686 | 10.136250 | -1.193378 |
| H | 2.164748 | 8.608808 | -0.558580 |
| H | 2.204324 | 6.918980 | -1.103104 |
| C | 3.317981 | 7.276414 | 0.702154 |
| H | -3.779147 | 5.984628 | 1.933409 |
| H | -3.642674 | 4.893671 | 0.556838 |
| C | -5.411049 | 6.129845 | 0.514621 |
| C | -1.177440 | 6.526047 | -4.541758 |
| H | 0.111347 | 4.919885 | -3.895137 |
| H | 0.879486 | 6.503117 | -3.835195 |
| H | 0.288002 | 12.301581 | 0.091378 |
| H | -0.832590 | 11.598428 | 1.247262 |
| C | -1.691388 | 11.984653 | -0.710181 |
| H | 3.228255 | 6.251790 | 1.094416 |
| H | 3.281545 | 7.952267 | 1.574304 |
| C | 4.657107 | 7.425442 | -0.024989 |
| H | -5.762032 | 7.119946 | 0.844431 |
| H | -6.030341 | 5.369213 | 1.006902 |
| H | -5.592463 | 6.048993 | -0.567297 |
| H | -1.356905 | 7.600761 | -4.384680 |
| H | -2.124672 | 5.995233 | -4.367066 |
| H | -0.918294 | 6.394120 | -5.601186 |
| H | -2.019427 | 13.005471 | -0.471979 |
| H | -2.568192 | 11.332559 | -0.594691 |
| H | -1.399307 | 11.969343 | -1.771077 |
| H | 5.494590 | 7.225342 | 0.656658 |
| H | 4.787982 | 8.440942 | -0.430101 |
| H | 4.724077 | 6.709742 | -0.855845 |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -1135.043675 | eV |
| Kinetic Energy | 1343.426582 | eV |
| Coulomb (Steric+OrbInt) Energy | -405.595655 | eV |
| XC Energy | -1369.505699 | eV |
| Dispersion Energy | 0.000000 | eV |
| Total Bonding Energy | -1566.718447 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000057811 |
| Orthogonalized Fragments: | 0.00333378392999 |
| SCF: | 0.01073559831769 |
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 |
|---|---|---|---|
| -2.26780560 | -2.70458832 | 1.93244516 | 3.324025 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -280.20586260 | -34.63790444 | -15.68652873 | 158.17623472 | -6.70200051 | 122.02962788 |
Timing
| Factor | |
|---|---|
| Cpu | 67410.22700100 |
| System | 2838.01935800 |
| Elapsed | 72100.49691892 |
Input file
Report data
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