GENERAL INFO
| Title: | /Methyl_B3LYP 03_V_IV_OCH3_2_HOCH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330355 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C3H10O4V |
| 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 | 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 | -0.031481 |
| correction | 0.030667 |
| total | -0.000814 |
| ENERGIES [a.u.]: | |
| Total energy | -1365.2717815128706 |
| Total energy + OC corr. | -1365.2719503978 |
| Dielectric energy | -0.0150158286 |
| Diel. energy + OC corr. | -0.0151847136 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.663814 | -15.225351 | 0.438462 |
| y | -68.794818 | 67.707632 | -1.087186 |
| z | -56.284468 | 55.847706 | -0.436763 |
| μ [Debye] | 3.1797 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 617.232602 | -654.997614 | -37.765012 |
| yy | 609.721533 | -642.834011 | -33.112478 |
| zz | 216.537178 | -266.241273 | -49.704095 |
| xy | -90.840633 | 86.719660 | -4.120973 |
| xz | 96.288166 | -94.438621 | 1.849545 |
| yz | -54.182463 | 53.624990 | -0.557473 |
| 1/3 trace | -40.193862 |
| Anisotropy | 16.789187 |
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 b3-lyp | -1365.271781513 | Eh |
| D3 Dispersion correction | -0.013873618 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.758 | (expected value: 0.750) |
Report data
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