GENERAL INFO
| Title: | /Ethyl_B3LYP 03_V_IV_OCH3_2_HOCH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330337 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C6H16O4V |
| 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 | O2 | 1.585388 |
| V1 | O4 | 2.060105 |
| V1 | O3 | 1.782336 |
| V1 | O5 | 1.846180 |
| O3 | C12 | 1.397971 |
| O4 | C6 | 1.438814 |
| O4 | H15 | 0.973791 |
| O5 | C9 | 1.400376 |
| C6 | H8 | 1.093601 |
| C6 | H7 | 1.090384 |
| C6 | C24 | 1.506897 |
| C9 | C16 | 1.514888 |
| C9 | H11 | 1.101138 |
| C9 | H10 | 1.098271 |
| C12 | C20 | 1.513109 |
| C12 | H13 | 1.097773 |
| C12 | H14 | 1.097786 |
| C16 | H18 | 1.092826 |
| C16 | H17 | 1.092782 |
| C16 | H19 | 1.093358 |
| C20 | H21 | 1.092859 |
| C20 | H23 | 1.093046 |
| C20 | H22 | 1.092309 |
| C24 | H27 | 1.091309 |
| C24 | H25 | 1.092109 |
| C24 | H26 | 1.093367 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 791.93 |
| volume | 1564.75 |
| SCREENING CHARGE: | |
| cosmo | -0.037902 |
| correction | 0.037047 |
| total | -0.000855 |
| ENERGIES [a.u.]: | |
| Total energy | -1483.1948865083657 |
| Total energy + OC corr. | -1483.1949167753 |
| Dielectric energy | -0.0137336384 |
| Diel. energy + OC corr. | -0.0137639053 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.345237 | 14.077684 | -0.267553 |
| y | 67.656252 | -66.559350 | 1.096902 |
| z | -49.042106 | 48.381372 | -0.660734 |
| μ [Debye] | 3.3251 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1318.069945 | -1370.723738 | -52.653793 |
| yy | 989.660113 | -1037.203166 | -47.543053 |
| zz | 283.929162 | -347.680733 | -63.751570 |
| xy | -192.631738 | 188.559864 | -4.071874 |
| xz | -25.995531 | 27.462784 | 1.467253 |
| yz | -96.380026 | 91.791309 | -4.588718 |
| 1/3 trace | -54.649472 |
| Anisotropy | 18.037909 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 54 |
| Occupied orbitals beta | 53 |
| Secondary orbitals alpha | 397 |
| Secondary orbitals beta | 398 |
| Number of basis functions | 451 |
Final results
| Total energy b3-lyp | -1483.194886508 | Eh |
| D3 Dispersion correction | -0.025577584 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.758 | (expected value: 0.750) |
Report data
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