GENERAL INFO
| Title: | /Methyl_B3LYP 10_V_IV_6_OCH3_12_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330349 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C14H44O20V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O78 | 2.037985 |
| V1 | O12 | 1.978913 |
| V1 | O23 | 1.980033 |
| V1 | O16 | 1.943895 |
| V1 | O7 | 1.562108 |
| V2 | O22 | 1.972094 |
| V2 | O17 | 1.983536 |
| V2 | O13 | 1.989463 |
| V2 | O66 | 1.562820 |
| V2 | O15 | 1.975249 |
| V3 | O14 | 1.905473 |
| V3 | O8 | 1.569619 |
| V3 | O73 | 2.059717 |
| V3 | O20 | 1.972363 |
| V3 | O18 | 1.991706 |
| V4 | O21 | 1.964808 |
| V4 | O9 | 1.565089 |
| V4 | O15 | 1.961179 |
| V4 | O19 | 1.989328 |
| V4 | O17 | 1.998894 |
| V5 | O10 | 1.563555 |
| V5 | O13 | 1.997717 |
| V5 | O22 | 1.963510 |
| V5 | O18 | 1.981439 |
| V5 | O20 | 1.975660 |
| V6 | O21 | 1.969411 |
| V6 | O19 | 1.989277 |
| V6 | O11 | 1.564155 |
| V6 | O12 | 1.996868 |
| V6 | O23 | 1.959265 |
| O12 | C24 | 1.413771 |
| O13 | C67 | 1.414280 |
| O14 | C28 | 1.404024 |
| O15 | C29 | 1.407154 |
| O16 | C35 | 1.404417 |
| O17 | C36 | 1.413419 |
| O18 | C43 | 1.412352 |
| O19 | C44 | 1.412620 |
| O20 | C51 | 1.409556 |
| O21 | C52 | 1.409813 |
| O22 | C58 | 1.407030 |
| O23 | C59 | 1.406553 |
| C24 | H26 | 1.093609 |
| C24 | H27 | 1.092989 |
| C24 | H25 | 1.092628 |
| C28 | H32 | 1.095811 |
| C28 | H33 | 1.095548 |
| C28 | H30 | 1.093536 |
| C29 | H34 | 1.090010 |
| C29 | H31 | 1.093694 |
| C29 | H71 | 1.092583 |
| C35 | H39 | 1.094642 |
| C35 | H41 | 1.097069 |
| C35 | H37 | 1.096863 |
| C36 | H40 | 1.092821 |
| C36 | H42 | 1.094772 |
| C36 | H38 | 1.093552 |
| C43 | H49 | 1.092914 |
| C43 | H47 | 1.093027 |
| C43 | H45 | 1.094227 |
| C44 | H46 | 1.092895 |
| C44 | H50 | 1.094229 |
| C44 | H48 | 1.094367 |
| C51 | H72 | 1.091734 |
| C51 | H56 | 1.094324 |
| C51 | H53 | 1.091254 |
| C52 | H55 | 1.093744 |
| C52 | H57 | 1.092073 |
| C52 | H54 | 1.090210 |
| C58 | H60 | 1.089671 |
| C58 | H62 | 1.094022 |
| C58 | H64 | 1.091505 |
| C59 | H65 | 1.094603 |
| C59 | H63 | 1.091810 |
| C59 | H61 | 1.090634 |
| C67 | H68 | 1.094100 |
| C67 | H70 | 1.092861 |
| C67 | H69 | 1.093141 |
| O73 | H84 | 1.051091 |
| O73 | C74 | 1.416239 |
| C74 | H77 | 1.093194 |
| C74 | H75 | 1.089105 |
| C74 | H76 | 1.095299 |
| O78 | C79 | 1.418351 |
| O78 | H83 | 1.051447 |
| C79 | H82 | 1.092675 |
| C79 | H80 | 1.089817 |
| C79 | H81 | 1.091994 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1718.17 |
| volume | 5322.14 |
| SCREENING CHARGE: | |
| cosmo | -0.046026 |
| correction | 0.045018 |
| total | -0.001008 |
| ENERGIES [a.u.]: | |
| Total energy | -7729.0616269528336 |
| Total energy + OC corr. | -7729.0618908989 |
| Dielectric energy | -0.0358096605 |
| Diel. energy + OC corr. | -0.0360736066 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.329882 | 3.825600 | 1.495718 |
| y | 40.342654 | -41.018332 | -0.675678 |
| z | 20.738963 | -21.263118 | -0.524155 |
| μ [Debye] | 4.3792 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10961.060128 | -11200.077244 | -239.017116 |
| yy | 9311.057150 | -9581.258500 | -270.201350 |
| zz | 3377.686473 | -3567.413866 | -189.727393 |
| xy | -86.415394 | 78.392296 | -8.023098 |
| xz | -238.415767 | 232.291645 | -6.124122 |
| yz | 282.486860 | -293.141322 | -10.654462 |
| 1/3 trace | -232.981953 |
| Anisotropy | 74.734016 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 216 |
| Occupied orbitals beta | 210 |
| Secondary orbitals alpha | 1372 |
| Secondary orbitals beta | 1378 |
| Number of basis functions | 1588 |
Final results
| Total energy b3-lyp | -7729.061626953 | Eh |
| D3 Dispersion correction | -0.177703713 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.055 | (expected value: 12.000) |
Report data
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