GENERAL INFO
| Title: | /Methyl_Solvation 13_V_IV_5_OCH3_10_F |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330399 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C10H30FO15V5 |
| 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 | -1 |
| Multiplicity | 6 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V2 | O12 | 2.001557 |
| V2 | O7 | 1.574490 |
| V2 | O21 | 1.983520 |
| V2 | O15 | 2.001792 |
| V2 | O13 | 1.983448 |
| V3 | O13 | 1.976934 |
| V3 | O8 | 1.573846 |
| V3 | O15 | 1.994740 |
| V3 | O16 | 2.000129 |
| V3 | O18 | 1.973986 |
| V4 | O19 | 1.970963 |
| V4 | O9 | 1.571871 |
| V4 | O17 | 1.997066 |
| V4 | O14 | 1.974085 |
| V4 | O20 | 1.970810 |
| V5 | O16 | 1.996424 |
| V5 | O14 | 1.971382 |
| V5 | O20 | 1.974038 |
| V5 | O10 | 1.571655 |
| V5 | O18 | 1.971245 |
| V6 | O12 | 1.994992 |
| V6 | O11 | 1.573858 |
| V6 | O21 | 1.978155 |
| V6 | O17 | 2.000710 |
| V6 | O19 | 1.974751 |
| O12 | C22 | 1.402883 |
| O13 | C26 | 1.398747 |
| O14 | C27 | 1.395252 |
| O15 | C33 | 1.402885 |
| O16 | C37 | 1.403697 |
| O17 | C38 | 1.403695 |
| O18 | C45 | 1.394307 |
| O19 | C46 | 1.394119 |
| O20 | C52 | 1.395166 |
| O21 | C53 | 1.398658 |
| C22 | H25 | 1.095702 |
| C22 | H24 | 1.095800 |
| C22 | H23 | 1.094998 |
| C26 | H30 | 1.093113 |
| C26 | H28 | 1.095121 |
| C26 | H31 | 1.095610 |
| C27 | H60 | 1.094491 |
| C27 | H32 | 1.096053 |
| C27 | H29 | 1.093990 |
| C33 | H36 | 1.095662 |
| C33 | H35 | 1.095710 |
| C33 | H34 | 1.094999 |
| C37 | H39 | 1.094917 |
| C37 | H43 | 1.095366 |
| C37 | H41 | 1.095445 |
| C38 | H44 | 1.095422 |
| C38 | H42 | 1.094951 |
| C38 | H40 | 1.095465 |
| C45 | H61 | 1.094457 |
| C45 | H47 | 1.096159 |
| C45 | H50 | 1.094687 |
| C46 | H51 | 1.094800 |
| C46 | H48 | 1.094499 |
| C46 | H49 | 1.096221 |
| C52 | H56 | 1.096042 |
| C52 | H58 | 1.094521 |
| C52 | H54 | 1.093957 |
| C53 | H55 | 1.095678 |
| C53 | H59 | 1.095165 |
| C53 | H57 | 1.093226 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1344.89 |
| volume | 3860.73 |
| SCREENING CHARGE: | |
| cosmo | 0.956463 |
| correction | 0.041927 |
| total | 0.998389 |
| ENERGIES [a.u.]: | |
| Total energy | -6346.2815043638648 |
| Total energy + OC corr. | -6346.2851290145 |
| Dielectric energy | -0.0735643924 |
| Diel. energy + OC corr. | -0.0771890430 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.776698 | 3.774791 | -0.001907 |
| y | 3.091933 | -2.969429 | 0.122503 |
| z | -1.260114 | 1.265028 | 0.004914 |
| μ [Debye] | 0.3117 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4998.522427 | -5214.427266 | -215.904839 |
| yy | 4793.547935 | -5015.249473 | -221.701538 |
| zz | 2439.853035 | -2595.045787 | -155.192751 |
| xy | 20.659639 | -20.214269 | 0.445370 |
| xz | 19.972759 | -19.133818 | 0.838941 |
| yz | 28.369531 | -28.976861 | -0.607330 |
| 1/3 trace | -197.599710 |
| Anisotropy | 63.838093 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 170 |
| Occupied orbitals beta | 165 |
| Secondary orbitals alpha | 1041 |
| Secondary orbitals beta | 1046 |
| Number of basis functions | 1211 |
Final results
| Total energy pbe0 | -6346.281504364 | Eh |
| D3 Dispersion correction | -0.085265449 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.808 | (expected value: 8.750) |
Report data
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