GENERAL INFO
| Title: | /Vanadium_Solvation POV_III_IV_5_OH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328404 |
| 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 | -2 |
| Multiplicity | 8 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O8 | 1.999817 |
| V1 | O47 | 2.007709 |
| V1 | O2 | 1.588742 |
| V1 | O6 | 2.017197 |
| V1 | O5 | 2.001190 |
| V3 | O4 | 1.589142 |
| V3 | O10 | 2.016408 |
| V3 | O7 | 1.996946 |
| V3 | O9 | 2.013487 |
| V3 | O6 | 2.018312 |
| O5 | V73 | 2.015364 |
| O5 | C12 | 1.389609 |
| O6 | C16 | 1.395753 |
| O7 | C20 | 1.393981 |
| O7 | V73 | 2.011004 |
| O8 | C24 | 1.393216 |
| O8 | V38 | 2.005288 |
| O9 | C28 | 1.395994 |
| O9 | V38 | 2.011474 |
| O10 | V36 | 2.017076 |
| O10 | C32 | 1.397516 |
| O11 | V73 | 2.135148 |
| C12 | H15 | 1.097223 |
| C12 | H14 | 1.099415 |
| C12 | H13 | 1.097700 |
| C16 | H19 | 1.096494 |
| C16 | H18 | 1.096786 |
| C16 | H17 | 1.098159 |
| C20 | H21 | 1.098868 |
| C20 | H22 | 1.096136 |
| C20 | H23 | 1.096729 |
| C24 | H25 | 1.098106 |
| C24 | H27 | 1.096487 |
| C24 | H26 | 1.097108 |
| C28 | H29 | 1.096758 |
| C28 | H30 | 1.096332 |
| C28 | H31 | 1.098055 |
| C32 | H35 | 1.097945 |
| C32 | H33 | 1.096724 |
| C32 | H34 | 1.095809 |
| V36 | O43 | 2.010633 |
| V36 | O37 | 1.587648 |
| V36 | O45 | 1.982610 |
| V36 | O42 | 2.011234 |
| V38 | O39 | 1.588005 |
| V38 | O44 | 2.001890 |
| V38 | O42 | 1.994117 |
| V40 | O43 | 2.004406 |
| V40 | O41 | 1.586996 |
| V40 | O47 | 2.003729 |
| V40 | O44 | 2.000618 |
| V40 | O46 | 1.991787 |
| O42 | C48 | 1.393180 |
| O43 | C52 | 1.401887 |
| O44 | C56 | 1.401158 |
| O45 | C60 | 1.390997 |
| O45 | V73 | 2.005909 |
| O46 | C64 | 1.394837 |
| O46 | V73 | 2.009978 |
| O47 | C68 | 1.401351 |
| C48 | H49 | 1.096427 |
| C48 | H51 | 1.098072 |
| C48 | H50 | 1.097264 |
| C52 | H54 | 1.096831 |
| C52 | H53 | 1.096933 |
| C52 | H55 | 1.095085 |
| C56 | H58 | 1.096855 |
| C56 | H57 | 1.096873 |
| C56 | H59 | 1.095290 |
| C60 | H63 | 1.097321 |
| C60 | H62 | 1.096782 |
| C60 | H61 | 1.097534 |
| C64 | H67 | 1.097268 |
| C64 | H66 | 1.095911 |
| C64 | H65 | 1.098985 |
| C68 | H71 | 1.096919 |
| C68 | H70 | 1.095252 |
| C68 | H69 | 1.096810 |
| O72 | V73 | 1.909209 |
| O72 | H74 | 0.959617 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1465.92 |
| volume | 4823.87 |
| SCREENING CHARGE: | |
| cosmo | 1.955202 |
| correction | 0.043846 |
| total | 1.999048 |
| ENERGIES [a.u.]: | |
| Total energy | -7571.6281849961697 |
| Total energy + OC corr. | -7571.6347266853 |
| Dielectric energy | -0.1764521952 |
| Diel. energy + OC corr. | -0.1829938843 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -2.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.409269 | -27.759384 | -0.350115 |
| y | -12.651281 | 12.563877 | -0.087403 |
| z | 61.318734 | -62.506474 | -1.187740 |
| μ [Debye] | 3.1552 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4988.003897 | -5244.670420 | -256.666524 |
| yy | 4962.807660 | -5215.052253 | -252.244593 |
| zz | 4944.427256 | -5201.395069 | -256.967813 |
| xy | 3.723755 | -0.001669 | 3.722086 |
| xz | -10.789593 | 8.902035 | -1.887558 |
| yz | 9.676250 | -10.801788 | -1.125538 |
| 1/3 trace | -255.292977 |
| Anisotropy | 8.776527 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 204 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1249 |
| Secondary orbitals beta | 1256 |
| Number of basis functions | 1453 |
Final results
| Total energy pbe0 | -7571.628184996 | Eh |
| D3 Dispersion correction | -0.120139216 | |
| Multiplicity (from alpha-beta) | 8 | |
| <S^2> | 15.821 | (expected value: 15.750) |
Report data
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