GENERAL INFO
| Title: | /Vanadium_Solvation POV_V_0_IV_6_OH2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328401 |
| 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 | 0 |
| Multiplicity | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O47 | 1.994867 |
| V1 | O8 | 2.035700 |
| V1 | O2 | 1.572445 |
| V1 | O6 | 2.002073 |
| V1 | O5 | 2.007164 |
| V3 | O7 | 2.013441 |
| V3 | O4 | 1.573141 |
| V3 | O10 | 2.000310 |
| V3 | O9 | 2.032420 |
| V3 | O6 | 2.005575 |
| O5 | V73 | 1.959587 |
| O5 | C12 | 1.396238 |
| O6 | C16 | 1.409982 |
| O7 | V73 | 1.979162 |
| O7 | C20 | 1.402901 |
| O8 | C24 | 1.413358 |
| O8 | V38 | 1.892818 |
| O9 | C28 | 1.412402 |
| O9 | V38 | 1.926457 |
| O10 | V36 | 1.999068 |
| O10 | C32 | 1.408096 |
| O11 | V73 | 2.045331 |
| C12 | H14 | 1.094231 |
| C12 | H15 | 1.093812 |
| C12 | H13 | 1.099561 |
| C16 | H18 | 1.093631 |
| C16 | H17 | 1.093842 |
| C16 | H19 | 1.095230 |
| C20 | H23 | 1.093668 |
| C20 | H21 | 1.093789 |
| C20 | H22 | 1.097659 |
| C24 | H25 | 1.092763 |
| C24 | H26 | 1.093353 |
| C24 | H27 | 1.090686 |
| C28 | H29 | 1.093028 |
| C28 | H30 | 1.093017 |
| C28 | H31 | 1.092195 |
| C32 | H35 | 1.094027 |
| C32 | H33 | 1.093804 |
| C32 | H34 | 1.095224 |
| V36 | O43 | 1.994098 |
| V36 | O45 | 2.002263 |
| V36 | O37 | 1.571718 |
| V36 | O42 | 2.031915 |
| V38 | O39 | 1.555082 |
| V38 | O44 | 1.914152 |
| V38 | O42 | 1.904514 |
| V40 | O43 | 1.996763 |
| V40 | O44 | 2.037706 |
| V40 | O41 | 1.571288 |
| V40 | O47 | 1.995864 |
| V40 | O46 | 1.996136 |
| O42 | C48 | 1.411174 |
| O43 | C52 | 1.411294 |
| O44 | C56 | 1.414204 |
| O45 | C60 | 1.396599 |
| O45 | V73 | 1.953182 |
| O46 | V73 | 1.955609 |
| O46 | C64 | 1.406721 |
| O47 | C68 | 1.410960 |
| C48 | H51 | 1.092369 |
| C48 | H49 | 1.092344 |
| C48 | H50 | 1.092535 |
| C52 | H54 | 1.093648 |
| C52 | H53 | 1.093480 |
| C52 | H55 | 1.094853 |
| C56 | H59 | 1.093518 |
| C56 | H58 | 1.093194 |
| C56 | H57 | 1.091523 |
| C60 | H63 | 1.092602 |
| C60 | H62 | 1.097559 |
| C60 | H61 | 1.100220 |
| C64 | H67 | 1.093037 |
| C64 | H66 | 1.094110 |
| C64 | H65 | 1.095176 |
| C68 | H71 | 1.093376 |
| C68 | H70 | 1.095377 |
| C68 | H69 | 1.093555 |
| O72 | V73 | 2.166887 |
| O72 | H74 | 0.962936 |
| O72 | H75 | 0.962438 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1467.90 |
| volume | 4858.88 |
| SCREENING CHARGE: | |
| cosmo | -0.035078 |
| correction | 0.035269 |
| total | 0.000191 |
| ENERGIES [a.u.]: | |
| Total energy | -7571.9700078006117 |
| Total energy + OC corr. | -7571.9698827116 |
| Dielectric energy | -0.0297393607 |
| Diel. energy + OC corr. | -0.0296142717 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.964273 | -15.541876 | -2.577603 |
| y | -13.031263 | 12.208321 | -0.822942 |
| z | 19.266853 | -19.691259 | -0.424405 |
| μ [Debye] | 6.9615 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5094.363522 | -5264.880906 | -170.517384 |
| yy | 4962.398906 | -5171.968290 | -209.569384 |
| zz | 4821.299023 | -5044.822015 | -223.522992 |
| xy | 59.562798 | -41.121165 | 18.441633 |
| xz | -33.417546 | 27.011623 | -6.405924 |
| yz | 22.413942 | -22.591916 | -0.177973 |
| 1/3 trace | -201.203253 |
| Anisotropy | 58.379468 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 203 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1256 |
| Secondary orbitals beta | 1262 |
| Number of basis functions | 1459 |
Final results
| Total energy pbe0 | -7571.970007801 | Eh |
| D3 Dispersion correction | -0.121656747 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.063 | (expected value: 12.000) |
Report data
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