GENERAL INFO
| Title: | /Ethyl_B3LYP 01_V_V_OCH3_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330339 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C6H15O4V |
| Calculation type: | Single point |
| Method(s): | U-DFT (b3-lyp, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O2 | 1.566073 |
| V1 | O3 | 1.756187 |
| V1 | O5 | 1.755816 |
| V1 | O4 | 1.756483 |
| O3 | C12 | 1.408373 |
| O4 | C6 | 1.408487 |
| O5 | C9 | 1.408331 |
| C6 | H7 | 1.095712 |
| C6 | H8 | 1.096717 |
| C6 | C19 | 1.512149 |
| C9 | C15 | 1.512050 |
| C9 | H10 | 1.095755 |
| C9 | H11 | 1.096715 |
| C12 | C23 | 1.512139 |
| C12 | H14 | 1.095722 |
| C12 | H13 | 1.096742 |
| C15 | H16 | 1.092790 |
| C15 | H18 | 1.091633 |
| C15 | H17 | 1.092561 |
| C19 | H20 | 1.092613 |
| C19 | H21 | 1.091627 |
| C19 | H22 | 1.092799 |
| C23 | H25 | 1.092793 |
| C23 | H26 | 1.092547 |
| C23 | H24 | 1.091664 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 784.35 |
| volume | 1564.30 |
| SCREENING CHARGE: | |
| cosmo | -0.036592 |
| correction | 0.035686 |
| total | -0.000906 |
| ENERGIES [a.u.]: | |
| Total energy | -1482.6198407504003 |
| Total energy + OC corr. | -1482.6197418476 |
| Dielectric energy | -0.0091299503 |
| Diel. energy + OC corr. | -0.0090310474 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.167576 | 0.175162 | 0.007586 |
| y | 1.434645 | -1.431659 | 0.002986 |
| z | 15.608525 | -15.198716 | 0.409810 |
| μ [Debye] | 1.0418 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1146.662476 | -1197.382622 | -50.720146 |
| yy | 1146.412157 | -1197.050467 | -50.638310 |
| zz | 145.799120 | -208.492429 | -62.693309 |
| xy | 6.513028 | -6.452844 | 0.060184 |
| xz | 6.139470 | -6.104562 | 0.034907 |
| yz | -11.768317 | 11.638592 | -0.129725 |
| 1/3 trace | -54.683922 |
| Anisotropy | 12.016995 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 53 |
| Occupied orbitals beta | 53 |
| Secondary orbitals alpha | 392 |
| Secondary orbitals beta | 392 |
| Number of basis functions | 445 |
Final results
| Total energy b3-lyp | -1482.619840750 | Eh |
| D3 Dispersion correction | -0.024568662 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | 0.000 | (expected value: 0.000) |
Report data
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