GENERAL INFO
| Title: | /Methyl_B3LYP 07_V_IV_4_OCH3_8_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330352 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C10H32O14V4 |
| Calculation type: | Single point |
| Method(s): | U-DFT (m06, ri-j, gridsize:m4) |
MOLECULAR INFO
Symmetry
| Symmetry group of the molecule | c1 |
| Symmetry operators: | c1(z) |
| Charge | 0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| V1 | O11 | 1.968741 |
| V1 | O12 | 1.993369 |
| V1 | O5 | 1.563748 |
| V1 | O18 | 1.973402 |
| V1 | O9 | 1.984881 |
| V2 | O13 | 1.986210 |
| V2 | O6 | 1.563632 |
| V2 | O15 | 1.971786 |
| V2 | O11 | 1.968758 |
| V2 | O12 | 1.994007 |
| V3 | O17 | 1.826752 |
| V3 | O7 | 1.583313 |
| V3 | O10 | 2.199389 |
| V3 | O13 | 1.966579 |
| V3 | O15 | 1.970935 |
| V4 | O16 | 1.827369 |
| V4 | O8 | 1.583170 |
| V4 | O14 | 2.196120 |
| V4 | O18 | 1.972004 |
| V4 | O9 | 1.966421 |
| O9 | C19 | 1.410082 |
| O10 | H59 | 0.963385 |
| O10 | C54 | 1.428920 |
| O11 | C23 | 1.408471 |
| O12 | C27 | 1.412751 |
| O13 | C31 | 1.409937 |
| O14 | C32 | 1.428960 |
| O14 | H60 | 0.963337 |
| O15 | C39 | 1.407430 |
| O16 | C40 | 1.391312 |
| O17 | C46 | 1.391233 |
| O18 | C47 | 1.407569 |
| C19 | H22 | 1.093312 |
| C19 | H20 | 1.093331 |
| C19 | H21 | 1.094756 |
| C23 | H26 | 1.090416 |
| C23 | H24 | 1.094273 |
| C23 | H25 | 1.090160 |
| C27 | H29 | 1.093574 |
| C27 | H28 | 1.093691 |
| C27 | H30 | 1.092988 |
| C31 | H37 | 1.093370 |
| C31 | H35 | 1.094662 |
| C31 | H33 | 1.093319 |
| C32 | H36 | 1.089765 |
| C32 | H38 | 1.087890 |
| C32 | H34 | 1.092021 |
| C39 | H41 | 1.094424 |
| C39 | H44 | 1.092468 |
| C39 | H58 | 1.091316 |
| C40 | H43 | 1.097591 |
| C40 | H45 | 1.097212 |
| C40 | H42 | 1.098143 |
| C46 | H50 | 1.097676 |
| C46 | H52 | 1.097180 |
| C46 | H48 | 1.098125 |
| C47 | H51 | 1.094384 |
| C47 | H53 | 1.091330 |
| C47 | H49 | 1.092620 |
| C54 | H57 | 1.089810 |
| C54 | H56 | 1.087682 |
| C54 | H55 | 1.092077 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1511.03 |
| volume | 3818.22 |
| SCREENING CHARGE: | |
| cosmo | -0.039217 |
| correction | 0.038609 |
| total | -0.000608 |
| ENERGIES [a.u.]: | |
| Total energy | -5229.7180742072260 |
| Total energy + OC corr. | -5229.7185231032 |
| Dielectric energy | -0.0359111203 |
| Diel. energy + OC corr. | -0.0363600164 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.320940 | 1.351653 | 0.030713 |
| y | -91.229087 | 87.475091 | -3.753996 |
| z | -44.858993 | 43.404059 | -1.454934 |
| μ [Debye] | 10.2336 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 9078.479682 | -9251.658744 | -173.179062 |
| yy | 3445.070294 | -3595.188535 | -150.118240 |
| zz | 2238.716039 | -2369.744132 | -131.028093 |
| xy | -47.091126 | 46.862827 | -0.228299 |
| xz | -20.399121 | 20.606406 | 0.207285 |
| yz | 111.644508 | -98.769001 | 12.875507 |
| 1/3 trace | -151.441799 |
| Anisotropy | 42.826289 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 149 |
| Occupied orbitals beta | 147 |
| Secondary orbitals alpha | 967 |
| Secondary orbitals beta | 969 |
| Number of basis functions | 1116 |
Final results
| Total energy m06 | -5229.718074207 | Eh |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 3.073 | (expected value: 2.000) |
Report data
This HTML file
