GENERAL INFO
| Title: | /Methyl_B3LYP 11_V_IV_6_OCH3_12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330348 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H36O18V6 |
| 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 | O14 | 1.965626 |
| V1 | O12 | 1.991283 |
| V1 | O16 | 1.993220 |
| V1 | O23 | 1.966590 |
| V1 | O7 | 1.563559 |
| V2 | O66 | 1.563553 |
| V2 | O15 | 1.965682 |
| V2 | O13 | 1.991319 |
| V2 | O17 | 1.993181 |
| V2 | O22 | 1.966577 |
| V3 | O8 | 1.563385 |
| V3 | O20 | 1.967686 |
| V3 | O18 | 1.993006 |
| V3 | O14 | 1.967313 |
| V3 | O16 | 1.992482 |
| V4 | O9 | 1.563386 |
| V4 | O21 | 1.967639 |
| V4 | O19 | 1.993006 |
| V4 | O15 | 1.967312 |
| V4 | O17 | 1.992534 |
| V5 | O20 | 1.966019 |
| V5 | O18 | 1.993412 |
| V5 | O10 | 1.563648 |
| V5 | O13 | 1.991322 |
| V5 | O22 | 1.966861 |
| V6 | O21 | 1.965976 |
| V6 | O19 | 1.993481 |
| V6 | O11 | 1.563653 |
| V6 | O23 | 1.966834 |
| V6 | O12 | 1.991297 |
| O12 | C24 | 1.413641 |
| O13 | C67 | 1.413655 |
| O14 | C28 | 1.407748 |
| O15 | C29 | 1.407748 |
| O16 | C35 | 1.414009 |
| O17 | C36 | 1.414029 |
| O18 | C43 | 1.414092 |
| O19 | C44 | 1.414093 |
| O20 | C51 | 1.407767 |
| O21 | C52 | 1.407772 |
| O22 | C58 | 1.408843 |
| O23 | C59 | 1.408836 |
| C24 | H26 | 1.092883 |
| C24 | H27 | 1.093866 |
| C24 | H25 | 1.093838 |
| C28 | H30 | 1.090294 |
| C28 | H32 | 1.093714 |
| C28 | H33 | 1.091238 |
| C29 | H31 | 1.093714 |
| C29 | H71 | 1.091238 |
| C29 | H34 | 1.090294 |
| C35 | H39 | 1.092902 |
| C35 | H37 | 1.094087 |
| C35 | H41 | 1.093985 |
| C36 | H38 | 1.092900 |
| C36 | H42 | 1.094086 |
| C36 | H40 | 1.093983 |
| C43 | H47 | 1.094126 |
| C43 | H49 | 1.092948 |
| C43 | H45 | 1.093988 |
| C44 | H48 | 1.093988 |
| C44 | H46 | 1.092947 |
| C44 | H50 | 1.094126 |
| C51 | H72 | 1.091251 |
| C51 | H53 | 1.093720 |
| C51 | H56 | 1.090253 |
| C52 | H54 | 1.093719 |
| C52 | H57 | 1.090259 |
| C52 | H55 | 1.091251 |
| C58 | H62 | 1.090927 |
| C58 | H64 | 1.093723 |
| C58 | H60 | 1.090727 |
| C59 | H65 | 1.090926 |
| C59 | H61 | 1.093723 |
| C59 | H63 | 1.090729 |
| C67 | H68 | 1.093866 |
| C67 | H69 | 1.093836 |
| C67 | H70 | 1.092881 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1539.09 |
| volume | 4604.23 |
| SCREENING CHARGE: | |
| cosmo | -0.043467 |
| correction | 0.042391 |
| total | -0.001076 |
| ENERGIES [a.u.]: | |
| Total energy | -7497.6041698784047 |
| Total energy + OC corr. | -7497.6044918986 |
| Dielectric energy | -0.0333095303 |
| Diel. energy + OC corr. | -0.0336315505 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.014157 | 0.012937 | -0.001220 |
| y | -0.019695 | 0.018961 | -0.000735 |
| z | 0.001324 | -0.000118 | 0.001206 |
| μ [Debye] | 0.0047 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8000.853567 | -8237.825251 | -236.971683 |
| yy | 7777.077992 | -8015.172856 | -238.094863 |
| zz | 2895.565903 | -3063.184184 | -167.618281 |
| xy | -97.402471 | 96.944347 | -0.458123 |
| xz | -6.431188 | 6.357191 | -0.073996 |
| yz | -7.716431 | 7.188495 | -0.527936 |
| 1/3 trace | -214.228276 |
| Anisotropy | 69.932357 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 198 |
| Occupied orbitals beta | 192 |
| Secondary orbitals alpha | 1218 |
| Secondary orbitals beta | 1224 |
| Number of basis functions | 1416 |
Final results
| Total energy b3-lyp | -7497.604169878 | Eh |
| D3 Dispersion correction | -0.153467979 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.054 | (expected value: 12.000) |
Report data
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