GENERAL INFO
| Title: | /Methyl_B3LYP 04_V_IV_2_OCH3_4_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330354 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C6H20O8V2 |
| 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 | 0 |
| Multiplicity | 3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H36 | 0.962848 |
| O1 | V13 | 2.171717 |
| O1 | C26 | 1.429183 |
| O2 | V13 | 1.837201 |
| O2 | C8 | 1.389789 |
| O3 | C4 | 1.407820 |
| O3 | V14 | 1.961564 |
| O3 | V13 | 1.983012 |
| C4 | H7 | 1.094247 |
| C4 | H5 | 1.092594 |
| C4 | H6 | 1.093625 |
| C8 | H10 | 1.099093 |
| C8 | H9 | 1.097418 |
| C8 | H11 | 1.098786 |
| O12 | V13 | 1.579585 |
| V13 | O30 | 1.961924 |
| V14 | O16 | 1.837106 |
| V14 | O17 | 1.579480 |
| V14 | O15 | 2.170804 |
| V14 | O30 | 1.983969 |
| O15 | H35 | 0.962859 |
| O15 | C22 | 1.429247 |
| O16 | C18 | 1.389909 |
| C18 | H20 | 1.097365 |
| C18 | H21 | 1.099084 |
| C18 | H19 | 1.098807 |
| C22 | H23 | 1.091740 |
| C22 | H24 | 1.089154 |
| C22 | H25 | 1.090193 |
| C26 | H27 | 1.090223 |
| C26 | H29 | 1.089078 |
| C26 | H28 | 1.091770 |
| O30 | C31 | 1.408014 |
| C31 | H34 | 1.094198 |
| C31 | H33 | 1.093651 |
| C31 | H32 | 1.092674 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 966.00 |
| volume | 2215.25 |
| SCREENING CHARGE: | |
| cosmo | -0.037179 |
| correction | 0.036380 |
| total | -0.000799 |
| ENERGIES [a.u.]: | |
| Total energy | -2730.6172277413516 |
| Total energy + OC corr. | -2730.6178294975 |
| Dielectric energy | -0.0271767044 |
| Diel. energy + OC corr. | -0.0277784605 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.611261 | 1.582840 | -0.028421 |
| y | 8.542092 | -8.083814 | 0.458278 |
| z | -3.239328 | 0.980685 | -2.258642 |
| μ [Debye] | 5.8583 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 2420.032879 | -2491.076964 | -71.044085 |
| yy | 1202.826279 | -1284.988916 | -82.162637 |
| zz | 772.699140 | -866.937226 | -94.238087 |
| xy | -61.423759 | 46.872238 | -14.551521 |
| xz | -49.943879 | 46.632112 | -3.311767 |
| yz | 91.186199 | -88.428018 | 2.758181 |
| 1/3 trace | -82.481603 |
| Anisotropy | 33.085746 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 84 |
| Occupied orbitals beta | 82 |
| Secondary orbitals alpha | 560 |
| Secondary orbitals beta | 562 |
| Number of basis functions | 644 |
Final results
| Total energy b3-lyp | -2730.617227741 | Eh |
| D3 Dispersion correction | -0.051588580 | |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.017 | (expected value: 2.000) |
Report data
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