GENERAL INFO
| Title: | /Vanadium_Solvation POV_III_IV_5_OH2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328403 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H38O19V6 |
| 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 | -1 |
| Multiplicity | 8 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O47 | 2.005093 |
| V1 | O2 | 1.580228 |
| V1 | O6 | 2.007456 |
| V1 | O8 | 1.978229 |
| V1 | O5 | 2.040603 |
| V3 | O4 | 1.582015 |
| V3 | O6 | 2.001730 |
| V3 | O9 | 1.992428 |
| V3 | O10 | 2.012955 |
| V3 | O7 | 2.049076 |
| O5 | C12 | 1.393239 |
| O5 | V73 | 1.936370 |
| O6 | C16 | 1.401712 |
| O7 | V73 | 1.993270 |
| O7 | C20 | 1.393209 |
| O8 | C24 | 1.401215 |
| O8 | V38 | 2.007334 |
| O9 | C28 | 1.403377 |
| O9 | V38 | 2.014302 |
| O10 | V36 | 2.007964 |
| O10 | C32 | 1.403618 |
| O11 | V73 | 2.001651 |
| C12 | H13 | 1.097693 |
| C12 | H14 | 1.094529 |
| C12 | H15 | 1.097182 |
| C16 | H17 | 1.096400 |
| C16 | H19 | 1.094982 |
| C16 | H18 | 1.094907 |
| C20 | H21 | 1.094906 |
| C20 | H23 | 1.094888 |
| C20 | H22 | 1.107364 |
| C24 | H25 | 1.095685 |
| C24 | H27 | 1.094730 |
| C24 | H26 | 1.095404 |
| C28 | H29 | 1.094701 |
| C28 | H31 | 1.096248 |
| C28 | H30 | 1.094909 |
| C32 | H33 | 1.095466 |
| C32 | H34 | 1.096553 |
| C32 | H35 | 1.095289 |
| V36 | O43 | 2.004778 |
| V36 | O45 | 2.036908 |
| V36 | O37 | 1.581057 |
| V36 | O42 | 1.979952 |
| V38 | O44 | 2.003731 |
| V38 | O42 | 2.002601 |
| V38 | O39 | 1.576814 |
| V40 | O47 | 2.006839 |
| V40 | O41 | 1.579625 |
| V40 | O43 | 2.001448 |
| V40 | O46 | 2.040136 |
| V40 | O44 | 1.981587 |
| O42 | C48 | 1.401245 |
| O43 | C52 | 1.401230 |
| O44 | C56 | 1.407977 |
| O45 | C60 | 1.384704 |
| O45 | V73 | 1.964484 |
| O46 | C64 | 1.400858 |
| O46 | V73 | 1.953675 |
| O47 | C68 | 1.408689 |
| C48 | H50 | 1.095505 |
| C48 | H51 | 1.096107 |
| C48 | H49 | 1.094378 |
| C52 | H54 | 1.095268 |
| C52 | H53 | 1.095469 |
| C52 | H55 | 1.096740 |
| C56 | H58 | 1.094819 |
| C56 | H59 | 1.094107 |
| C56 | H57 | 1.095159 |
| C60 | H63 | 1.094210 |
| C60 | H62 | 1.102398 |
| C60 | H61 | 1.105073 |
| C64 | H66 | 1.094724 |
| C64 | H67 | 1.095016 |
| C64 | H65 | 1.096974 |
| C68 | H71 | 1.095165 |
| C68 | H69 | 1.095299 |
| C68 | H70 | 1.094110 |
| O72 | V73 | 2.208572 |
| O72 | H74 | 0.964588 |
| O72 | H75 | 0.965432 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1471.36 |
| volume | 4859.00 |
| SCREENING CHARGE: | |
| cosmo | 0.959739 |
| correction | 0.039827 |
| total | 0.999566 |
| ENERGIES [a.u.]: | |
| Total energy | -7572.1222459411529 |
| Total energy + OC corr. | -7572.1251483611 |
| Dielectric energy | -0.0698172665 |
| Diel. energy + OC corr. | -0.0727196864 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.615512 | 16.354809 | -3.260703 |
| y | -14.164244 | 12.774981 | -1.389263 |
| z | -4.209701 | 1.729521 | -2.480180 |
| μ [Debye] | 10.9954 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5174.908649 | -5387.545058 | -212.636409 |
| yy | 4998.591290 | -5233.500318 | -234.909028 |
| zz | 4822.794326 | -5058.431397 | -235.637071 |
| xy | 41.096628 | -31.037544 | 10.059083 |
| xz | 0.577987 | 14.627026 | 15.205013 |
| yz | 29.532716 | -22.638717 | 6.893999 |
| 1/3 trace | -227.727503 |
| Anisotropy | 40.651315 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 204 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1255 |
| Secondary orbitals beta | 1262 |
| Number of basis functions | 1459 |
Final results
| Total energy pbe0 | -7572.122245941 | Eh |
| D3 Dispersion correction | -0.121256103 | |
| Multiplicity (from alpha-beta) | 8 | |
| <S^2> | 15.822 | (expected value: 15.750) |
Report data
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