GENERAL INFO
| Title: | /Methyl_Solvation 09_V_IV_5_OCH3_10 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330405 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C10H30O15V5 |
| 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 | O14 | 1.994492 |
| V1 | O6 | 1.563975 |
| V1 | O12 | 1.965121 |
| V1 | O11 | 1.994620 |
| V1 | O20 | 1.965074 |
| V2 | O14 | 1.992108 |
| V2 | O12 | 1.968170 |
| V2 | O7 | 1.564367 |
| V2 | O15 | 1.992557 |
| V2 | O17 | 1.959749 |
| V3 | O13 | 1.968898 |
| V3 | O18 | 1.977275 |
| V3 | O19 | 1.979675 |
| V3 | O8 | 1.562832 |
| V3 | O16 | 1.989169 |
| V4 | O17 | 1.977068 |
| V4 | O9 | 1.562842 |
| V4 | O15 | 1.989390 |
| V4 | O13 | 1.979622 |
| V4 | O19 | 1.968897 |
| V5 | O10 | 1.564379 |
| V5 | O20 | 1.967688 |
| V5 | O11 | 1.992167 |
| V5 | O18 | 1.960061 |
| V5 | O16 | 1.992874 |
| O11 | C21 | 1.411949 |
| O12 | C25 | 1.407322 |
| O13 | C26 | 1.403933 |
| O14 | C32 | 1.411893 |
| O15 | C36 | 1.411878 |
| O16 | C37 | 1.411776 |
| O17 | C44 | 1.406509 |
| O18 | C45 | 1.406554 |
| O19 | C51 | 1.403958 |
| O20 | C52 | 1.407224 |
| C21 | H24 | 1.093997 |
| C21 | H23 | 1.093622 |
| C21 | H22 | 1.093357 |
| C25 | H27 | 1.093592 |
| C25 | H29 | 1.090542 |
| C25 | H30 | 1.092324 |
| C26 | H28 | 1.094010 |
| C26 | H31 | 1.094069 |
| C26 | H59 | 1.092459 |
| C32 | H35 | 1.094041 |
| C32 | H34 | 1.093561 |
| C32 | H33 | 1.093422 |
| C36 | H42 | 1.093109 |
| C36 | H38 | 1.093413 |
| C36 | H40 | 1.093959 |
| C37 | H39 | 1.093415 |
| C37 | H41 | 1.093063 |
| C37 | H43 | 1.093947 |
| C44 | H60 | 1.092223 |
| C44 | H46 | 1.091511 |
| C44 | H49 | 1.093173 |
| C45 | H48 | 1.091582 |
| C45 | H50 | 1.093105 |
| C45 | H47 | 1.092219 |
| C51 | H55 | 1.094045 |
| C51 | H53 | 1.093998 |
| C51 | H57 | 1.092439 |
| C52 | H56 | 1.092363 |
| C52 | H58 | 1.090533 |
| C52 | H54 | 1.093604 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1363.35 |
| volume | 3875.18 |
| SCREENING CHARGE: | |
| cosmo | -0.038024 |
| correction | 0.037135 |
| total | -0.000889 |
| ENERGIES [a.u.]: | |
| Total energy | -6246.3020408770908 |
| Total energy + OC corr. | -6246.3022941696 |
| Dielectric energy | -0.0296222275 |
| Diel. energy + OC corr. | -0.0298755200 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.931361 | -2.918004 | 0.013356 |
| y | 7.330401 | -7.443343 | -0.112942 |
| z | 5.618573 | -5.622278 | -0.003704 |
| μ [Debye] | 0.2892 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 5054.895146 | -5247.139301 | -192.244155 |
| yy | 4840.753418 | -5035.400065 | -194.646647 |
| zz | 2457.620517 | -2593.992536 | -136.372018 |
| xy | 17.839698 | -17.589877 | 0.249821 |
| xz | 12.155620 | -13.254180 | -1.098560 |
| yz | 73.287480 | -75.148728 | -1.861249 |
| 1/3 trace | -174.420940 |
| Anisotropy | 57.235482 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 165 |
| Occupied orbitals beta | 160 |
| Secondary orbitals alpha | 1015 |
| Secondary orbitals beta | 1020 |
| Number of basis functions | 1180 |
Final results
| Total energy pbe0 | -6246.302040877 | Eh |
| D3 Dispersion correction | -0.079721850 | |
| Multiplicity (from alpha-beta) | 6 | |
| <S^2> | 8.807 | (expected value: 8.750) |
Report data
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