GENERAL INFO
| Title: | /Methyl_Solvation 03_V_IV_OCH3_2_HOCH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330410 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C3H10O4V |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O3 | 1.784146 |
| V1 | O4 | 2.066024 |
| V1 | O2 | 1.581903 |
| V1 | O5 | 1.847305 |
| O3 | C14 | 1.394304 |
| O4 | C6 | 1.429347 |
| O4 | H18 | 0.974278 |
| O5 | C10 | 1.395997 |
| C6 | H7 | 1.091338 |
| C6 | H9 | 1.091146 |
| C6 | H8 | 1.087875 |
| C10 | H12 | 1.098500 |
| C10 | H13 | 1.097645 |
| C10 | H11 | 1.096182 |
| C14 | H15 | 1.096137 |
| C14 | H16 | 1.095606 |
| C14 | H17 | 1.095895 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 639.21 |
| volume | 1137.75 |
| SCREENING CHARGE: | |
| cosmo | -0.029576 |
| correction | 0.028798 |
| total | -0.000778 |
| ENERGIES [a.u.]: | |
| Total energy | -1364.8600465043048 |
| Total energy + OC corr. | -1364.8602185177 |
| Dielectric energy | -0.0152153083 |
| Diel. energy + OC corr. | -0.0153873217 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.663814 | -15.217411 | 0.446403 |
| y | -68.794818 | 67.690471 | -1.104347 |
| z | -56.284468 | 55.853354 | -0.431115 |
| μ [Debye] | 3.2198 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 617.232602 | -654.653598 | -37.420996 |
| yy | 609.721533 | -642.389674 | -32.668141 |
| zz | 216.537178 | -265.868360 | -49.331182 |
| xy | -90.840633 | 86.701681 | -4.138952 |
| xz | 96.288166 | -94.494345 | 1.793821 |
| yz | -54.182463 | 53.644306 | -0.538157 |
| 1/3 trace | -39.806773 |
| Anisotropy | 16.821550 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 42 |
| Occupied orbitals beta | 41 |
| Secondary orbitals alpha | 280 |
| Secondary orbitals beta | 281 |
| Number of basis functions | 322 |
Final results
| Total energy pbe0 | -1364.860046504 | Eh |
| D3 Dispersion correction | -0.008433257 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.760 | (expected value: 0.750) |
Report data
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