GENERAL INFO
| Title: | /POV_V_IV_OH_trans Single_Point_THF |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/337499 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H37NbO19V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | Nb73 | 1.699744 |
| V2 | O3 | 1.568607 |
| V2 | O9 | 2.006242 |
| V2 | O6 | 2.000521 |
| V2 | O5 | 2.035732 |
| V2 | O8 | 1.994463 |
| O4 | V72 | 2.055954 |
| O4 | Nb73 | 2.011456 |
| O4 | C11 | 1.418845 |
| O5 | Nb73 | 2.036694 |
| O5 | C15 | 1.421814 |
| O6 | V72 | 1.999221 |
| O6 | C19 | 1.412206 |
| O7 | V37 | 2.040857 |
| O7 | C23 | 1.416389 |
| O7 | Nb73 | 2.027555 |
| O8 | V37 | 1.999102 |
| O8 | C27 | 1.414221 |
| O9 | V35 | 1.927695 |
| O9 | C31 | 1.412909 |
| O10 | V35 | 2.074764 |
| C11 | H13 | 1.091905 |
| C11 | H12 | 1.091394 |
| C11 | H14 | 1.091496 |
| C15 | H18 | 1.093050 |
| C15 | H17 | 1.092599 |
| C15 | H16 | 1.091342 |
| C19 | H22 | 1.095057 |
| C19 | H21 | 1.093524 |
| C19 | H20 | 1.093322 |
| C23 | H25 | 1.091817 |
| C23 | H26 | 1.092345 |
| C23 | H24 | 1.092554 |
| C27 | H28 | 1.093089 |
| C27 | H29 | 1.094662 |
| C27 | H30 | 1.093067 |
| C31 | H32 | 1.092941 |
| C31 | H34 | 1.091955 |
| C31 | H33 | 1.092967 |
| V35 | O44 | 1.917619 |
| V35 | O36 | 1.803319 |
| V35 | O41 | 1.919372 |
| V35 | O42 | 1.934136 |
| O36 | H74 | 0.962828 |
| V37 | O41 | 2.011318 |
| V37 | O38 | 1.568835 |
| V37 | O43 | 2.004130 |
| V39 | O43 | 2.003692 |
| V39 | O40 | 1.569273 |
| V39 | O46 | 2.038337 |
| V39 | O42 | 2.005526 |
| V39 | O45 | 2.008526 |
| O41 | C47 | 1.409114 |
| O42 | C51 | 1.412560 |
| O43 | C55 | 1.410624 |
| O44 | V72 | 1.996999 |
| O44 | C59 | 1.410493 |
| O45 | V72 | 2.000298 |
| O45 | C63 | 1.412093 |
| O46 | C67 | 1.418784 |
| O46 | Nb73 | 2.036867 |
| C47 | H50 | 1.092584 |
| C47 | H48 | 1.091190 |
| C47 | H49 | 1.095069 |
| C51 | H52 | 1.092479 |
| C51 | H53 | 1.092329 |
| C51 | H54 | 1.092642 |
| C55 | H58 | 1.094484 |
| C55 | H57 | 1.093307 |
| C55 | H56 | 1.093943 |
| C59 | H60 | 1.092992 |
| C59 | H61 | 1.092438 |
| C59 | H62 | 1.091518 |
| C63 | H66 | 1.093413 |
| C63 | H65 | 1.095313 |
| C63 | H64 | 1.093761 |
| C67 | H68 | 1.092590 |
| C67 | H69 | 1.092892 |
| C67 | H70 | 1.091663 |
| O71 | V72 | 1.567810 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1471.44 |
| volume | 4860.30 |
| SCREENING CHARGE: | |
| cosmo | -0.034065 |
| correction | 0.034237 |
| total | 0.000172 |
| ENERGIES [a.u.]: | |
| Total energy | -6684.6221554984031 |
| Total energy + OC corr. | -6684.6220464521 |
| Dielectric energy | -0.0198602564 |
| Diel. energy + OC corr. | -0.0197512102 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.337768 | 11.520687 | 0.182919 |
| y | 135.000006 | -134.238756 | 0.761250 |
| z | -5.076979 | 5.227449 | 0.150470 |
| μ [Debye] | 2.0264 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5088.686593 | -5301.938118 | -213.251524 |
| yy | 4865.200424 | -5059.689807 | -194.489383 |
| zz | 4887.638201 | -5106.962707 | -219.324506 |
| xy | -12.457047 | 14.726321 | 2.269274 |
| xz | 34.255759 | -34.590245 | -0.334486 |
| yz | 16.937099 | -19.190854 | -2.253756 |
| 1/3 trace | -209.021805 |
| Anisotropy | 23.105494 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 197 |
| Occupied orbitals beta | 192 |
| Secondary orbitals alpha | 1251 |
| Secondary orbitals beta | 1256 |
| Number of basis functions | 1448 |
Final results
| Total energy pbe0 | -6684.622155498 | Eh |
| D3 Dispersion correction | -0.123549931 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.815 | (expected value: 8.750) |
Report data
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