GENERAL INFO
| Title: | /Methyl_B3LYP 15_V_IV_6_OCH3_12_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330340 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H36FO18V6 |
| 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 | O15 | 1.970295 |
| V2 | O8 | 1.570554 |
| V2 | O13 | 1.983192 |
| V2 | O17 | 1.989091 |
| V2 | O24 | 1.948456 |
| V3 | O23 | 2.017344 |
| V3 | O67 | 1.578033 |
| V3 | O14 | 2.011676 |
| V3 | O18 | 2.017404 |
| V3 | O16 | 2.001152 |
| V4 | O9 | 1.571570 |
| V4 | O19 | 1.979967 |
| V4 | O21 | 1.950643 |
| V4 | O17 | 1.993987 |
| V4 | O15 | 1.965860 |
| V5 | O16 | 2.001673 |
| V5 | O20 | 2.021627 |
| V5 | O18 | 2.006626 |
| V5 | O22 | 2.011352 |
| V5 | O10 | 1.577663 |
| V6 | O14 | 1.983071 |
| V6 | O11 | 1.571531 |
| V6 | O23 | 1.939264 |
| V6 | O19 | 2.005721 |
| V6 | O21 | 1.979905 |
| V7 | O24 | 1.980336 |
| V7 | O12 | 1.571341 |
| V7 | O13 | 2.005355 |
| V7 | O20 | 1.982161 |
| V7 | O22 | 1.934297 |
| O13 | C25 | 1.405869 |
| O14 | C68 | 1.402430 |
| O15 | C29 | 1.406508 |
| O16 | C30 | 1.393625 |
| O17 | C36 | 1.404738 |
| O18 | C37 | 1.404224 |
| O19 | C44 | 1.404300 |
| O20 | C45 | 1.404487 |
| O21 | C52 | 1.409652 |
| O22 | C53 | 1.398659 |
| O23 | C59 | 1.402492 |
| O24 | C60 | 1.404703 |
| C25 | H26 | 1.094643 |
| C25 | H28 | 1.094277 |
| C25 | H27 | 1.095578 |
| C29 | H31 | 1.095168 |
| C29 | H34 | 1.090691 |
| C29 | H33 | 1.090334 |
| C30 | H35 | 1.096477 |
| C30 | H32 | 1.096362 |
| C30 | H72 | 1.095627 |
| C36 | H38 | 1.094415 |
| C36 | H40 | 1.095440 |
| C36 | H42 | 1.095157 |
| C37 | H43 | 1.094549 |
| C37 | H39 | 1.096175 |
| C37 | H41 | 1.095808 |
| C44 | H46 | 1.094346 |
| C44 | H50 | 1.094757 |
| C44 | H48 | 1.095803 |
| C45 | H47 | 1.094378 |
| C45 | H51 | 1.096077 |
| C45 | H49 | 1.094624 |
| C52 | H73 | 1.091746 |
| C52 | H54 | 1.091153 |
| C52 | H57 | 1.092119 |
| C53 | H58 | 1.094511 |
| C53 | H55 | 1.092384 |
| C53 | H56 | 1.096927 |
| C59 | H65 | 1.093797 |
| C59 | H61 | 1.093042 |
| C59 | H63 | 1.093896 |
| C60 | H64 | 1.095482 |
| C60 | H66 | 1.091824 |
| C60 | H62 | 1.090428 |
| C68 | H70 | 1.094602 |
| C68 | H69 | 1.094819 |
| C68 | H71 | 1.096246 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1552.73 |
| volume | 4628.31 |
| SCREENING CHARGE: | |
| cosmo | 0.951088 |
| correction | 0.047068 |
| total | 0.998155 |
| ENERGIES [a.u.]: | |
| Total energy | -7597.6308291968180 |
| Total energy + OC corr. | -7597.6347519720 |
| Dielectric energy | -0.0748605418 |
| Diel. energy + OC corr. | -0.0787833170 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.076369 | -32.212831 | 1.863539 |
| y | 23.427472 | -23.642533 | -0.215062 |
| z | -1.856081 | 1.917373 | 0.061292 |
| μ [Debye] | 4.7706 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 8163.499336 | -8432.299185 | -268.799848 |
| yy | 7552.324492 | -7822.153124 | -269.828632 |
| zz | 2841.884703 | -3028.554637 | -186.669935 |
| xy | 24.198922 | -23.964772 | 0.234150 |
| xz | -68.107127 | 65.748857 | -2.358270 |
| yz | -1.209441 | 0.746744 | -0.462697 |
| 1/3 trace | -241.766138 |
| Anisotropy | 82.754855 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 203 |
| Occupied orbitals beta | 197 |
| Secondary orbitals alpha | 1244 |
| Secondary orbitals beta | 1250 |
| Number of basis functions | 1447 |
Final results
| Total energy b3-lyp | -7597.630829197 | Eh |
| D3 Dispersion correction | -0.165135039 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.056 | (expected value: 12.000) |
Report data
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