GENERAL INFO
| Title: | /Ethyl_B3LYP 02_V_IV_OCH3_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330338 |
| 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 | -1 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O4 | 1.877858 |
| V1 | O5 | 1.861912 |
| V1 | O3 | 1.856610 |
| V1 | O2 | 1.607320 |
| O3 | C12 | 1.379548 |
| O4 | C6 | 1.380263 |
| O5 | C9 | 1.384892 |
| C6 | H7 | 1.105256 |
| C6 | H8 | 1.105624 |
| C6 | C19 | 1.524247 |
| C9 | H10 | 1.102002 |
| C9 | H11 | 1.105036 |
| C9 | C15 | 1.520640 |
| C12 | H13 | 1.105416 |
| C12 | C23 | 1.521397 |
| C12 | H14 | 1.104470 |
| C15 | H16 | 1.093930 |
| C15 | H18 | 1.096704 |
| C15 | H17 | 1.092519 |
| C19 | H22 | 1.093194 |
| C19 | H20 | 1.096305 |
| C19 | H21 | 1.093391 |
| C23 | H26 | 1.093865 |
| C23 | H24 | 1.096115 |
| C23 | H25 | 1.093237 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 777.75 |
| volume | 1548.00 |
| SCREENING CHARGE: | |
| cosmo | 0.954167 |
| correction | 0.043776 |
| total | 0.997942 |
| ENERGIES [a.u.]: | |
| Total energy | -1482.7270781589048 |
| Total energy + OC corr. | -1482.7316516247 |
| Dielectric energy | -0.0752992587 |
| Diel. energy + OC corr. | -0.0798727245 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.755364 | -8.437455 | -0.682091 |
| y | 11.416297 | -10.692827 | 0.723470 |
| z | -3.292398 | 4.179976 | 0.887578 |
| μ [Debye] | 3.3877 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 1410.368354 | -1475.480421 | -65.112066 |
| yy | 736.193357 | -802.142845 | -65.949488 |
| zz | 219.134928 | -290.009058 | -70.874131 |
| xy | -138.271279 | 138.598275 | 0.326996 |
| xz | -3.947017 | 4.313141 | 0.366124 |
| yz | 63.092649 | -63.050774 | 0.041875 |
| 1/3 trace | -67.311895 |
| Anisotropy | 5.459447 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 54 |
| Occupied orbitals beta | 53 |
| Secondary orbitals alpha | 391 |
| Secondary orbitals beta | 392 |
| Number of basis functions | 445 |
Final results
| Total energy b3-lyp | -1482.727078159 | Eh |
| D3 Dispersion correction | -0.026285481 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.757 | (expected value: 0.750) |
Report data
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