GENERAL INFO
| Title: | /Propyl_B3LYP 04_V_IV_2_OCH3_4_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330321 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C18H44O8V2 |
| 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 | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O70 | 1.579258 |
| V1 | O7 | 1.955977 |
| V1 | O6 | 1.856154 |
| V1 | O4 | 2.143665 |
| V1 | O8 | 1.979606 |
| V2 | O8 | 1.956235 |
| V2 | O3 | 1.579404 |
| V2 | O5 | 2.143039 |
| V2 | O9 | 1.856023 |
| V2 | O7 | 1.978691 |
| O4 | H72 | 0.972459 |
| O4 | C40 | 1.432061 |
| O5 | C30 | 1.432196 |
| O5 | H71 | 0.972414 |
| O6 | C20 | 1.395778 |
| O7 | C50 | 1.410298 |
| O8 | C10 | 1.410588 |
| O9 | C60 | 1.395851 |
| C10 | C11 | 1.514391 |
| C10 | H13 | 1.097369 |
| C10 | H12 | 1.096287 |
| C11 | C14 | 1.518390 |
| C11 | H16 | 1.095650 |
| C11 | H15 | 1.093766 |
| C14 | H18 | 1.091543 |
| C14 | H17 | 1.093558 |
| C14 | H19 | 1.094341 |
| C20 | C21 | 1.521290 |
| C20 | H23 | 1.100826 |
| C20 | H22 | 1.100330 |
| C21 | H26 | 1.091409 |
| C21 | H25 | 1.096709 |
| C21 | C24 | 1.516789 |
| C24 | H28 | 1.090537 |
| C24 | H27 | 1.092815 |
| C24 | H29 | 1.094118 |
| C30 | H32 | 1.090957 |
| C30 | C31 | 1.512770 |
| C30 | H33 | 1.096088 |
| C31 | H36 | 1.092655 |
| C31 | H35 | 1.095207 |
| C31 | C34 | 1.520543 |
| C34 | H38 | 1.094135 |
| C34 | H39 | 1.094539 |
| C34 | H37 | 1.091313 |
| C40 | H42 | 1.090971 |
| C40 | C41 | 1.512743 |
| C40 | H43 | 1.096114 |
| C41 | H46 | 1.092664 |
| C41 | H45 | 1.095162 |
| C41 | C44 | 1.520509 |
| C44 | H47 | 1.094571 |
| C44 | H49 | 1.094150 |
| C44 | H48 | 1.091282 |
| C50 | C51 | 1.514252 |
| C50 | H53 | 1.097313 |
| C50 | H52 | 1.096344 |
| C51 | C54 | 1.518400 |
| C51 | H56 | 1.095636 |
| C51 | H55 | 1.093784 |
| C54 | H59 | 1.093587 |
| C54 | H58 | 1.094324 |
| C54 | H57 | 1.091541 |
| C60 | C61 | 1.521470 |
| C60 | H63 | 1.100836 |
| C60 | H62 | 1.100300 |
| C61 | H65 | 1.096719 |
| C61 | C64 | 1.516927 |
| C61 | H66 | 1.091383 |
| C64 | H68 | 1.090536 |
| C64 | H67 | 1.092858 |
| C64 | H69 | 1.094143 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1516.97 |
| volume | 3925.72 |
| SCREENING CHARGE: | |
| cosmo | -0.054136 |
| correction | 0.053291 |
| total | -0.000845 |
| ENERGIES [a.u.]: | |
| Total energy | -3202.2749091634932 |
| Total energy + OC corr. | -3202.2747866463 |
| Dielectric energy | -0.0145675089 |
| Diel. energy + OC corr. | -0.0144449917 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.616838 | 1.594691 | -0.022147 |
| y | 15.064664 | -15.897430 | -0.832766 |
| z | -2.175132 | 2.456385 | 0.281253 |
| μ [Debye] | 2.2348 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6469.769272 | -6595.395159 | -125.625887 |
| yy | 2752.218095 | -2904.210177 | -151.992083 |
| zz | 3007.137486 | -3151.038368 | -143.900882 |
| xy | -110.643150 | 106.555476 | -4.087673 |
| xz | -135.442160 | 124.523493 | -10.918667 |
| yz | 100.359856 | -97.132434 | 3.227422 |
| 1/3 trace | -140.506284 |
| Anisotropy | 31.406010 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 132 |
| Occupied orbitals beta | 130 |
| Secondary orbitals alpha | 1028 |
| Secondary orbitals beta | 1030 |
| Number of basis functions | 1160 |
Final results
| Total energy b3-lyp | -3202.274909163 | Eh |
| D3 Dispersion correction | -0.110439388 | |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.018 | (expected value: 2.000) |
Report data
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