GENERAL INFO
| Title: | /Methyl_B3LYP 15_V_IV_6_OCH3_12_Cl |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330341 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H36ClO18V6 |
| 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 | 1.977201 |
| V2 | O15 | 1.977453 |
| V2 | O8 | 1.569924 |
| V2 | O13 | 1.996796 |
| V2 | O17 | 1.999077 |
| V3 | O16 | 1.977429 |
| V3 | O23 | 1.977239 |
| V3 | O67 | 1.569926 |
| V3 | O14 | 1.996837 |
| V3 | O18 | 1.999087 |
| V4 | O9 | 1.569762 |
| V4 | O21 | 1.978280 |
| V4 | O19 | 1.999055 |
| V4 | O15 | 1.977428 |
| V4 | O17 | 1.996324 |
| V5 | O16 | 1.977464 |
| V5 | O22 | 1.978298 |
| V5 | O10 | 1.569762 |
| V5 | O20 | 1.999044 |
| V5 | O18 | 1.996356 |
| V6 | O19 | 1.996088 |
| V6 | O21 | 1.977152 |
| V6 | O11 | 1.569914 |
| V6 | O23 | 1.977948 |
| V6 | O14 | 1.999127 |
| V7 | O20 | 1.996058 |
| V7 | O22 | 1.977144 |
| V7 | O12 | 1.569917 |
| V7 | O24 | 1.977965 |
| V7 | O13 | 1.999093 |
| O13 | C25 | 1.404500 |
| O14 | C68 | 1.404517 |
| O15 | C29 | 1.402113 |
| O16 | C30 | 1.402110 |
| O17 | C36 | 1.404565 |
| O18 | C37 | 1.404585 |
| O19 | C44 | 1.404394 |
| O20 | C45 | 1.404397 |
| O21 | C52 | 1.402194 |
| O22 | C53 | 1.402192 |
| O23 | C59 | 1.402194 |
| O24 | C60 | 1.402198 |
| C25 | H27 | 1.094545 |
| C25 | H28 | 1.094974 |
| C25 | H26 | 1.095362 |
| C29 | H31 | 1.094972 |
| C29 | H34 | 1.093228 |
| C29 | H33 | 1.092075 |
| C30 | H32 | 1.094975 |
| C30 | H35 | 1.093231 |
| C30 | H72 | 1.092076 |
| C36 | H38 | 1.094525 |
| C36 | H42 | 1.094991 |
| C36 | H40 | 1.095282 |
| C37 | H43 | 1.094523 |
| C37 | H41 | 1.094995 |
| C37 | H39 | 1.095279 |
| C44 | H46 | 1.095031 |
| C44 | H50 | 1.094525 |
| C44 | H48 | 1.095297 |
| C45 | H49 | 1.095301 |
| C45 | H47 | 1.095029 |
| C45 | H51 | 1.094524 |
| C52 | H73 | 1.094877 |
| C52 | H57 | 1.093173 |
| C52 | H54 | 1.092205 |
| C53 | H58 | 1.093173 |
| C53 | H56 | 1.094878 |
| C53 | H55 | 1.092207 |
| C59 | H63 | 1.094897 |
| C59 | H65 | 1.092184 |
| C59 | H61 | 1.093188 |
| C60 | H66 | 1.093188 |
| C60 | H62 | 1.094898 |
| C60 | H64 | 1.092180 |
| C68 | H71 | 1.094543 |
| C68 | H69 | 1.094976 |
| C68 | H70 | 1.095359 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1557.76 |
| volume | 4661.51 |
| SCREENING CHARGE: | |
| cosmo | 0.951557 |
| correction | 0.046667 |
| total | 0.998224 |
| ENERGIES [a.u.]: | |
| Total energy | -7957.9538097671530 |
| Total energy + OC corr. | -7957.9576003152 |
| Dielectric energy | -0.0732207902 |
| Diel. energy + OC corr. | -0.0770113382 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.070709 | -0.071018 | -0.000309 |
| y | -0.048030 | 0.047846 | -0.000184 |
| z | 0.024068 | -0.023851 | 0.000218 |
| μ [Debye] | 0.0011 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 7868.627991 | -8142.892209 | -274.264218 |
| yy | 7887.447742 | -8161.695221 | -274.247480 |
| zz | 2878.165916 | -3070.355276 | -192.189360 |
| xy | -8.236757 | 8.209178 | -0.027578 |
| xz | -4.255082 | 4.275057 | 0.019975 |
| yz | 1.548519 | -1.591735 | -0.043216 |
| 1/3 trace | -246.900353 |
| Anisotropy | 82.066545 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 207 |
| Occupied orbitals beta | 201 |
| Secondary orbitals alpha | 1246 |
| Secondary orbitals beta | 1252 |
| Number of basis functions | 1453 |
Final results
| Total energy b3-lyp | -7957.953809767 | Eh |
| D3 Dispersion correction | -0.175258033 | |
| Multiplicity (from alpha-beta) | 7 | |
| <S^2> | 12.055 | (expected value: 12.000) |
Report data
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