GENERAL INFO
| Title: | /Vanadium_Solvation POV_V_0_IV_6_OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328402 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H37O19V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O8 | 1.992568 |
| V1 | O47 | 2.066117 |
| V1 | O2 | 1.580497 |
| V1 | O6 | 1.986495 |
| V1 | O5 | 1.995050 |
| V3 | O10 | 2.018869 |
| V3 | O4 | 1.576971 |
| V3 | O7 | 1.995514 |
| V3 | O9 | 2.015916 |
| V3 | O6 | 2.021381 |
| O5 | V73 | 2.011492 |
| O5 | C12 | 1.395190 |
| O6 | C16 | 1.404734 |
| O7 | C20 | 1.402189 |
| O7 | V73 | 1.977260 |
| O8 | C24 | 1.400374 |
| O8 | V38 | 1.994330 |
| O9 | C28 | 1.404973 |
| O9 | V38 | 1.980212 |
| O10 | C32 | 1.406225 |
| O10 | V36 | 1.986756 |
| O11 | V73 | 2.135908 |
| C12 | H15 | 1.095891 |
| C12 | H14 | 1.097043 |
| C12 | H13 | 1.096661 |
| C16 | H17 | 1.095539 |
| C16 | H19 | 1.094422 |
| C16 | H18 | 1.094859 |
| C20 | H23 | 1.094619 |
| C20 | H21 | 1.095892 |
| C20 | H22 | 1.094606 |
| C24 | H25 | 1.095983 |
| C24 | H27 | 1.094730 |
| C24 | H26 | 1.095393 |
| C28 | H29 | 1.094814 |
| C28 | H30 | 1.094296 |
| C28 | H31 | 1.095391 |
| C32 | H35 | 1.095381 |
| C32 | H34 | 1.094089 |
| C32 | H33 | 1.094839 |
| V36 | O45 | 1.973696 |
| V36 | O37 | 1.579769 |
| V36 | O43 | 2.070765 |
| V36 | O42 | 2.002021 |
| V38 | O39 | 1.579633 |
| V38 | O44 | 2.059549 |
| V38 | O42 | 1.984905 |
| V40 | O41 | 1.567334 |
| V40 | O47 | 1.904630 |
| V40 | O44 | 1.901730 |
| V40 | O46 | 1.894690 |
| V40 | O43 | 1.903091 |
| O42 | C48 | 1.400493 |
| O43 | C52 | 1.408184 |
| O44 | C56 | 1.407885 |
| O45 | C60 | 1.397668 |
| O45 | V73 | 2.001979 |
| O46 | C64 | 1.401686 |
| O46 | V73 | 2.069679 |
| O47 | C68 | 1.407881 |
| C48 | H49 | 1.094770 |
| C48 | H51 | 1.095854 |
| C48 | H50 | 1.095446 |
| C52 | H53 | 1.094628 |
| C52 | H54 | 1.092301 |
| C52 | H55 | 1.094517 |
| C56 | H59 | 1.094559 |
| C56 | H58 | 1.092268 |
| C56 | H57 | 1.094569 |
| C60 | H62 | 1.094743 |
| C60 | H63 | 1.095556 |
| C60 | H61 | 1.095997 |
| C64 | H67 | 1.094908 |
| C64 | H66 | 1.095112 |
| C64 | H65 | 1.093456 |
| C68 | H71 | 1.094647 |
| C68 | H70 | 1.094519 |
| C68 | H69 | 1.092298 |
| O72 | V73 | 1.878053 |
| O72 | H74 | 0.959854 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1462.32 |
| volume | 4817.21 |
| SCREENING CHARGE: | |
| cosmo | 0.960874 |
| correction | 0.038765 |
| total | 0.999639 |
| ENERGIES [a.u.]: | |
| Total energy | -7571.5006759291527 |
| Total energy + OC corr. | -7571.5035198198 |
| Dielectric energy | -0.0583169188 |
| Diel. energy + OC corr. | -0.0611608095 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.418234 | -21.287749 | 0.130484 |
| y | -7.158374 | 6.375714 | -0.782660 |
| z | 43.031427 | -42.204214 | 0.827213 |
| μ [Debye] | 2.9134 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4933.391500 | -5166.047701 | -232.656201 |
| yy | 4915.045859 | -5144.407151 | -229.361291 |
| zz | 4950.654657 | -5175.400145 | -224.745488 |
| xy | 1.002319 | 3.016159 | 4.018478 |
| xz | -12.786474 | 14.159998 | 1.373524 |
| yz | 0.072408 | -3.975731 | -3.903323 |
| 1/3 trace | -228.920994 |
| Anisotropy | 12.131888 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 203 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1250 |
| Secondary orbitals beta | 1256 |
| Number of basis functions | 1453 |
Final results
| Total energy pbe0 | -7571.500675929 | Eh |
| D3 Dispersion correction | -0.119993273 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.061 | (expected value: 12.000) |
Report data
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