GENERAL INFO
| Title: | /Vanadium_Solvation POV_V_1_IV_5_oxo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328398 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H36O19V6 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O8 | 1.988578 |
| V1 | O47 | 2.059227 |
| V1 | O2 | 1.580935 |
| V1 | O6 | 1.982202 |
| V1 | O5 | 1.994354 |
| V3 | O4 | 1.578025 |
| V3 | O10 | 2.013903 |
| V3 | O7 | 2.014976 |
| V3 | O9 | 2.015143 |
| V3 | O6 | 2.014389 |
| O5 | V73 | 1.988576 |
| O5 | C12 | 1.399825 |
| O6 | C16 | 1.403932 |
| O7 | C20 | 1.404295 |
| O7 | V73 | 1.982651 |
| O8 | C24 | 1.400210 |
| O8 | V38 | 1.994265 |
| O9 | C28 | 1.404394 |
| O9 | V38 | 1.982639 |
| O10 | V36 | 1.982141 |
| O10 | C32 | 1.403803 |
| C12 | H13 | 1.094770 |
| C12 | H15 | 1.095543 |
| C12 | H14 | 1.095920 |
| C16 | H19 | 1.094516 |
| C16 | H18 | 1.094834 |
| C16 | H17 | 1.095585 |
| C20 | H21 | 1.095480 |
| C20 | H22 | 1.094869 |
| C20 | H23 | 1.094413 |
| C24 | H25 | 1.095885 |
| C24 | H27 | 1.094801 |
| C24 | H26 | 1.095363 |
| C28 | H29 | 1.094861 |
| C28 | H30 | 1.094422 |
| C28 | H31 | 1.095490 |
| C32 | H35 | 1.095614 |
| C32 | H33 | 1.094830 |
| C32 | H34 | 1.094595 |
| V36 | O43 | 2.058674 |
| V36 | O37 | 1.581122 |
| V36 | O45 | 1.988836 |
| V36 | O42 | 1.994362 |
| V38 | O39 | 1.581045 |
| V38 | O44 | 2.059816 |
| V38 | O42 | 1.988707 |
| V40 | O43 | 1.902828 |
| V40 | O41 | 1.568115 |
| V40 | O47 | 1.902492 |
| V40 | O44 | 1.902047 |
| V40 | O46 | 1.902093 |
| O42 | C48 | 1.399811 |
| O43 | C52 | 1.407211 |
| O44 | C56 | 1.407079 |
| O45 | C60 | 1.400231 |
| O45 | V73 | 1.994105 |
| O46 | V73 | 2.059266 |
| O46 | C64 | 1.407126 |
| O47 | C68 | 1.407183 |
| C48 | H49 | 1.094802 |
| C48 | H51 | 1.095909 |
| C48 | H50 | 1.095546 |
| C52 | H54 | 1.092359 |
| C52 | H53 | 1.094573 |
| C52 | H55 | 1.094616 |
| C56 | H59 | 1.094675 |
| C56 | H58 | 1.092342 |
| C56 | H57 | 1.094604 |
| C60 | H62 | 1.095865 |
| C60 | H63 | 1.094801 |
| C60 | H61 | 1.095348 |
| C64 | H65 | 1.092330 |
| C64 | H67 | 1.094531 |
| C64 | H66 | 1.094660 |
| C68 | H71 | 1.094603 |
| C68 | H70 | 1.094611 |
| C68 | H69 | 1.092334 |
| O72 | V73 | 1.581104 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1456.01 |
| volume | 4787.47 |
| SCREENING CHARGE: | |
| cosmo | 0.961537 |
| correction | 0.038113 |
| total | 0.999650 |
| ENERGIES [a.u.]: | |
| Total energy | -7570.9000603193654 |
| Total energy + OC corr. | -7570.9028558810 |
| Dielectric energy | -0.0566559895 |
| Diel. energy + OC corr. | -0.0594515511 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.749655 | -29.619657 | 0.129998 |
| y | -14.647162 | 14.485321 | -0.161841 |
| z | 46.116262 | -45.488774 | 0.627488 |
| μ [Debye] | 1.6799 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4876.745634 | -5108.209398 | -231.463765 |
| yy | 4889.744269 | -5121.057126 | -231.312857 |
| zz | 4912.603591 | -5135.940271 | -223.336680 |
| xy | 0.484331 | -1.099120 | -0.614790 |
| xz | 14.460098 | -11.952258 | 2.507839 |
| yz | -8.041142 | 5.666903 | -2.374239 |
| 1/3 trace | -228.704434 |
| Anisotropy | 10.087544 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 202 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1245 |
| Secondary orbitals beta | 1250 |
| Number of basis functions | 1447 |
Final results
| Total energy pbe0 | -7570.900060319 | Eh |
| D3 Dispersion correction | -0.119322047 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.817 | (expected value: 8.750) |
Report data
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