GENERAL INFO
| Title: | /Methyl_B3LYP 14_V_IV_6_OCH3_12_HOCH3_2_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330343 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C14H44ClO20V6 |
| 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 | 7 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O24 | 2.000966 |
| V2 | O8 | 1.572192 |
| V2 | O13 | 1.989415 |
| V2 | O79 | 1.961959 |
| V2 | O17 | 1.952057 |
| V3 | O23 | 1.956049 |
| V3 | O67 | 1.569624 |
| V3 | O16 | 1.974180 |
| V3 | O18 | 1.989977 |
| V3 | O14 | 1.994490 |
| V4 | O9 | 1.571446 |
| V4 | O19 | 1.995438 |
| V4 | O21 | 1.982045 |
| V4 | O15 | 2.022872 |
| V4 | O74 | 2.060600 |
| V5 | O10 | 1.571284 |
| V5 | O16 | 1.961568 |
| V5 | O18 | 1.995307 |
| V5 | O20 | 1.982377 |
| V5 | O22 | 1.959561 |
| V6 | O23 | 1.981585 |
| V6 | O19 | 1.997760 |
| V6 | O11 | 1.569741 |
| V6 | O14 | 1.998548 |
| V6 | O21 | 1.977445 |
| V7 | O22 | 1.979446 |
| V7 | O13 | 1.973628 |
| V7 | O12 | 1.570109 |
| V7 | O24 | 1.953742 |
| V7 | O20 | 1.996076 |
| O13 | C25 | 1.402027 |
| O14 | C68 | 1.404731 |
| O15 | H84 | 1.073550 |
| O15 | C29 | 1.411065 |
| O16 | C30 | 1.408260 |
| O17 | C36 | 1.392277 |
| O18 | C37 | 1.405057 |
| O19 | C44 | 1.405348 |
| O20 | C45 | 1.404460 |
| O21 | C52 | 1.401789 |
| O22 | C53 | 1.406548 |
| O23 | C59 | 1.402933 |
| O24 | C60 | 1.403324 |
| C25 | H28 | 1.094285 |
| C25 | H27 | 1.095595 |
| C25 | H26 | 1.094350 |
| C29 | H31 | 1.093615 |
| C29 | H34 | 1.092006 |
| C29 | H33 | 1.091778 |
| C30 | H35 | 1.092183 |
| C30 | H32 | 1.091738 |
| C30 | H72 | 1.092631 |
| C36 | H38 | 1.095780 |
| C36 | H40 | 1.100149 |
| C36 | H42 | 1.099141 |
| C37 | H41 | 1.094154 |
| C37 | H39 | 1.094279 |
| C37 | H43 | 1.096198 |
| C44 | H48 | 1.095133 |
| C44 | H50 | 1.095187 |
| C44 | H46 | 1.094032 |
| C45 | H47 | 1.095262 |
| C45 | H49 | 1.094129 |
| C45 | H51 | 1.095736 |
| C52 | H73 | 1.094531 |
| C52 | H57 | 1.094673 |
| C52 | H54 | 1.092777 |
| C53 | H55 | 1.091947 |
| C53 | H58 | 1.095222 |
| C53 | H56 | 1.090287 |
| C59 | H65 | 1.092254 |
| C59 | H61 | 1.092681 |
| C59 | H63 | 1.091935 |
| C60 | H66 | 1.092128 |
| C60 | H62 | 1.096033 |
| C60 | H64 | 1.089475 |
| C68 | H69 | 1.094613 |
| C68 | H70 | 1.094428 |
| C68 | H71 | 1.094989 |
| O74 | H85 | 1.062783 |
| O74 | C75 | 1.413231 |
| C75 | H78 | 1.093507 |
| C75 | H77 | 1.093638 |
| C75 | H76 | 1.091182 |
| O79 | C80 | 1.400961 |
| C80 | H83 | 1.096287 |
| C80 | H81 | 1.097669 |
| C80 | H82 | 1.097546 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1720.91 |
| volume | 5353.32 |
| SCREENING CHARGE: | |
| cosmo | 0.948779 |
| correction | 0.049481 |
| total | 0.998261 |
| ENERGIES [a.u.]: | |
| Total energy | -8189.4055492540865 |
| Total energy + OC corr. | -8189.4093403704 |
| Dielectric energy | -0.0722773796 |
| Diel. energy + OC corr. | -0.0760684959 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.453300 | -21.188609 | 0.264692 |
| y | -7.177537 | 6.096757 | -1.080780 |
| z | -12.296612 | 12.182696 | -0.113916 |
| μ [Debye] | 2.8430 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 10786.183579 | -11091.744939 | -305.561360 |
| yy | 9789.695502 | -10081.433464 | -291.737962 |
| zz | 3329.652583 | -3541.954997 | -212.302414 |
| xy | -159.976728 | 145.448862 | -14.527866 |
| xz | -41.037846 | 34.322201 | -6.715646 |
| yz | -61.400675 | 61.823258 | 0.422584 |
| 1/3 trace | -269.867245 |
| Anisotropy | 91.477724 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 225 |
| Occupied orbitals beta | 219 |
| Secondary orbitals alpha | 1400 |
| Secondary orbitals beta | 1406 |
| Number of basis functions | 1625 |
Final results
| Total energy b3-lyp | -8189.405549254 | Eh |
| D3 Dispersion correction | -0.197747582 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.055 | (expected value: 12.000) |
Report data
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