GENERAL INFO
| Title: | /Methyl_B3LYP 12_V_IV_5_OCH3_10_HOCH3_2_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330346 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H38FO17V5 |
| 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 | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | V4 | 2.122969 |
| F1 | V5 | 2.124231 |
| V2 | O14 | 1.957296 |
| V2 | O7 | 1.572108 |
| V2 | O16 | 1.986967 |
| V2 | O23 | 1.957340 |
| V2 | O12 | 1.987231 |
| V3 | O18 | 1.969081 |
| V3 | O8 | 1.572761 |
| V3 | O14 | 1.981486 |
| V3 | O20 | 1.933987 |
| V3 | O16 | 2.010245 |
| V4 | O9 | 1.582667 |
| V4 | O15 | 1.966032 |
| V4 | O17 | 2.091475 |
| V4 | O19 | 1.998047 |
| V4 | O21 | 2.028500 |
| V5 | O18 | 1.998606 |
| V5 | O22 | 1.965278 |
| V5 | O10 | 1.582617 |
| V5 | O13 | 2.091177 |
| V5 | O20 | 2.028655 |
| V6 | O11 | 1.572748 |
| V6 | O23 | 1.981706 |
| V6 | O19 | 1.968852 |
| V6 | O21 | 1.934125 |
| V6 | O12 | 2.010142 |
| O12 | C24 | 1.403627 |
| O13 | H72 | 1.052109 |
| O13 | C66 | 1.407114 |
| O14 | C28 | 1.404298 |
| O15 | C29 | 1.388059 |
| O16 | C35 | 1.403621 |
| O17 | H73 | 1.051639 |
| O17 | C36 | 1.407080 |
| O18 | C43 | 1.399014 |
| O19 | C44 | 1.398896 |
| O20 | C51 | 1.401716 |
| O21 | C52 | 1.401669 |
| O22 | C58 | 1.387891 |
| O23 | C59 | 1.404330 |
| C24 | H27 | 1.094924 |
| C24 | H25 | 1.095535 |
| C24 | H26 | 1.095826 |
| C28 | H32 | 1.090832 |
| C28 | H33 | 1.090969 |
| C28 | H30 | 1.095198 |
| C29 | H70 | 1.101943 |
| C29 | H31 | 1.096579 |
| C29 | H34 | 1.101608 |
| C35 | H37 | 1.095548 |
| C35 | H41 | 1.094911 |
| C35 | H39 | 1.095811 |
| C36 | H38 | 1.090372 |
| C36 | H42 | 1.096367 |
| C36 | H40 | 1.095884 |
| C43 | H47 | 1.095322 |
| C43 | H49 | 1.095904 |
| C43 | H45 | 1.095171 |
| C44 | H46 | 1.095109 |
| C44 | H50 | 1.095363 |
| C44 | H48 | 1.095947 |
| C51 | H53 | 1.092592 |
| C51 | H71 | 1.094285 |
| C51 | H56 | 1.094589 |
| C52 | H55 | 1.092597 |
| C52 | H54 | 1.094284 |
| C52 | H57 | 1.094572 |
| C58 | H64 | 1.101664 |
| C58 | H60 | 1.101861 |
| C58 | H62 | 1.096671 |
| C59 | H61 | 1.090869 |
| C59 | H65 | 1.090966 |
| C59 | H63 | 1.095148 |
| C66 | H69 | 1.096347 |
| C66 | H67 | 1.090409 |
| C66 | H68 | 1.095862 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1520.54 |
| volume | 4498.55 |
| SCREENING CHARGE: | |
| cosmo | 0.950016 |
| correction | 0.048307 |
| total | 0.998323 |
| ENERGIES [a.u.]: | |
| Total energy | -6579.4834729627273 |
| Total energy + OC corr. | -6579.4873203835 |
| Dielectric energy | -0.0699502688 |
| Diel. energy + OC corr. | -0.0737976895 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.792980 | -0.799394 | -0.006414 |
| y | 54.283668 | -54.976085 | -0.692417 |
| z | -3.281069 | 3.292823 | 0.011754 |
| μ [Debye] | 1.7603 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6100.834360 | -6356.278048 | -255.443688 |
| yy | 7912.013498 | -8134.927430 | -222.913932 |
| zz | 2673.971528 | -2856.808645 | -182.837117 |
| xy | 3.036687 | -2.850770 | 0.185917 |
| xz | 88.595499 | -78.493256 | 10.102244 |
| yz | -0.314235 | 0.200587 | -0.113648 |
| 1/3 trace | -220.398246 |
| Anisotropy | 65.378387 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 188 |
| Occupied orbitals beta | 183 |
| Secondary orbitals alpha | 1195 |
| Secondary orbitals beta | 1200 |
| Number of basis functions | 1383 |
Final results
| Total energy b3-lyp | -6579.483472963 | Eh |
| D3 Dispersion correction | -0.158676042 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.797 | (expected value: 8.750) |
Report data
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