GENERAL INFO
| Title: | /Propyl_B3LYP 03_V_IV_OCH3_2_HOCH3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330322 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C9H22O4V |
| 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 | O4 | 2.072838 |
| V1 | O5 | 1.832816 |
| V1 | O2 | 1.583348 |
| V1 | O3 | 1.797152 |
| O3 | C27 | 1.396782 |
| O4 | C17 | 1.448603 |
| O4 | H6 | 0.962059 |
| O5 | C7 | 1.399460 |
| C7 | C8 | 1.518433 |
| C7 | H9 | 1.104886 |
| C7 | H10 | 1.099416 |
| C8 | H13 | 1.096413 |
| C8 | C11 | 1.518692 |
| C8 | H12 | 1.095663 |
| C11 | H16 | 1.091254 |
| C11 | H15 | 1.093817 |
| C11 | H14 | 1.092503 |
| C17 | H20 | 1.087601 |
| C17 | H19 | 1.094239 |
| C17 | C18 | 1.510583 |
| C18 | H22 | 1.093750 |
| C18 | C21 | 1.519610 |
| C18 | H23 | 1.094928 |
| C21 | H26 | 1.093801 |
| C21 | H24 | 1.091046 |
| C21 | H25 | 1.094809 |
| C27 | H30 | 1.097538 |
| C27 | H29 | 1.100208 |
| C27 | C28 | 1.518614 |
| C28 | C31 | 1.518898 |
| C28 | H33 | 1.095424 |
| C28 | H32 | 1.095138 |
| C31 | H34 | 1.091551 |
| C31 | H36 | 1.094125 |
| C31 | H35 | 1.094139 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 933.66 |
| volume | 2008.27 |
| SCREENING CHARGE: | |
| cosmo | -0.042609 |
| correction | 0.041889 |
| total | -0.000720 |
| ENERGIES [a.u.]: | |
| Total energy | -1601.1002408464067 |
| Total energy + OC corr. | -1601.1002331918 |
| Dielectric energy | -0.0165691882 |
| Diel. energy + OC corr. | -0.0165615336 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.623599 | -0.198135 | 1.425464 |
| y | -66.425098 | 64.733044 | -1.692054 |
| z | -34.051331 | 34.796177 | 0.744846 |
| μ [Debye] | 5.9337 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2200.321902 | -2271.164208 | -70.842306 |
| yy | 1202.981297 | -1265.885920 | -62.904623 |
| zz | 495.874500 | -574.337165 | -78.462664 |
| xy | -137.842563 | 136.817778 | -1.024784 |
| xz | -160.621628 | 156.363629 | -4.257999 |
| yz | -225.837489 | 229.873381 | 4.035892 |
| 1/3 trace | -70.736531 |
| Anisotropy | 16.969742 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 66 |
| Occupied orbitals beta | 65 |
| Secondary orbitals alpha | 514 |
| Secondary orbitals beta | 515 |
| Number of basis functions | 580 |
Final results
| Total energy b3-lyp | -1601.100240846 | Eh |
| D3 Dispersion correction | -0.041142589 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.758 | (expected value: 0.750) |
Report data
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