GENERAL INFO
| Title: | /Methyl_Solvation 08_V_IV_5_OCH3_10_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330406 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H38O17V5 |
| Calculation type: | Single point |
| Method(s): | U-DFT (pbe0, D3, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O22 | 1.976466 |
| V1 | O6 | 1.563044 |
| V1 | O11 | 1.983510 |
| V1 | O15 | 1.983461 |
| V1 | O13 | 1.976502 |
| V2 | O19 | 1.961493 |
| V2 | O17 | 1.991583 |
| V2 | O7 | 1.565270 |
| V2 | O15 | 1.996816 |
| V2 | O13 | 1.959916 |
| V3 | O14 | 1.916204 |
| V3 | O8 | 1.566835 |
| V3 | O20 | 1.968992 |
| V3 | O16 | 2.056033 |
| V3 | O18 | 1.990901 |
| V4 | O19 | 1.969326 |
| V4 | O21 | 1.916139 |
| V4 | O9 | 1.566949 |
| V4 | O12 | 2.055766 |
| V4 | O17 | 1.990773 |
| V5 | O10 | 1.565398 |
| V5 | O11 | 1.996592 |
| V5 | O18 | 1.991526 |
| V5 | O22 | 1.959670 |
| V5 | O20 | 1.961928 |
| O11 | C23 | 1.412254 |
| O12 | C65 | 1.419377 |
| O12 | H71 | 1.046663 |
| O13 | C27 | 1.407165 |
| O14 | C28 | 1.403482 |
| O15 | C34 | 1.412349 |
| O16 | C35 | 1.419382 |
| O16 | H72 | 1.046502 |
| O17 | C42 | 1.412491 |
| O18 | C43 | 1.412552 |
| O19 | C50 | 1.410840 |
| O20 | C51 | 1.410860 |
| O21 | C57 | 1.403412 |
| O22 | C58 | 1.407147 |
| C23 | H24 | 1.094325 |
| C23 | H25 | 1.093568 |
| C23 | H26 | 1.093089 |
| C27 | H31 | 1.091282 |
| C27 | H29 | 1.090514 |
| C27 | H32 | 1.093795 |
| C28 | H69 | 1.095547 |
| C28 | H30 | 1.094618 |
| C28 | H33 | 1.095820 |
| C34 | H36 | 1.094308 |
| C34 | H38 | 1.093547 |
| C34 | H40 | 1.093084 |
| C35 | H41 | 1.093160 |
| C35 | H39 | 1.092576 |
| C35 | H37 | 1.089568 |
| C42 | H44 | 1.093120 |
| C42 | H46 | 1.094094 |
| C42 | H48 | 1.093339 |
| C43 | H47 | 1.093318 |
| C43 | H45 | 1.093106 |
| C43 | H49 | 1.094079 |
| C50 | H52 | 1.090223 |
| C50 | H70 | 1.092006 |
| C50 | H55 | 1.093520 |
| C51 | H54 | 1.090222 |
| C51 | H53 | 1.091990 |
| C51 | H56 | 1.093531 |
| C57 | H61 | 1.095841 |
| C57 | H63 | 1.095552 |
| C57 | H59 | 1.094661 |
| C58 | H60 | 1.091232 |
| C58 | H62 | 1.090501 |
| C58 | H64 | 1.093804 |
| C65 | H68 | 1.093150 |
| C65 | H67 | 1.092590 |
| C65 | H66 | 1.089592 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1523.62 |
| volume | 4511.04 |
| SCREENING CHARGE: | |
| cosmo | -0.041058 |
| correction | 0.040173 |
| total | -0.000885 |
| ENERGIES [a.u.]: | |
| Total energy | -6477.6230062086288 |
| Total energy + OC corr. | -6477.6232248884 |
| Dielectric energy | -0.0294348010 |
| Diel. energy + OC corr. | -0.0296534808 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.441234 | 0.387119 | -0.054114 |
| y | 5.836013 | -4.210326 | 1.625688 |
| z | -0.138139 | 0.142494 | 0.004354 |
| μ [Debye] | 4.1344 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 6864.327286 | -7088.699560 | -224.372273 |
| yy | 6889.030673 | -7085.010343 | -195.979670 |
| zz | 2758.346424 | -2918.354598 | -160.008174 |
| xy | -5.834352 | 4.886401 | -0.947951 |
| xz | -178.044909 | 169.485341 | -8.559568 |
| yz | -3.427932 | 3.116719 | -0.311213 |
| 1/3 trace | -193.453373 |
| Anisotropy | 57.829040 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 183 |
| Occupied orbitals beta | 178 |
| Secondary orbitals alpha | 1169 |
| Secondary orbitals beta | 1174 |
| Number of basis functions | 1352 |
Final results
| Total energy pbe0 | -6477.623006209 | Eh |
| D3 Dispersion correction | -0.094632567 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.808 | (expected value: 8.750) |
Report data
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