GENERAL INFO
| Title: | /Ethyl_B3LYP 04_V_IV_2_OCH3_4_HOCH3_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330336 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H32O8V2 |
| 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 | V11 | 2.139768 |
| O1 | H30 | 0.973903 |
| O1 | C22 | 1.433799 |
| O2 | V11 | 1.859860 |
| O2 | C7 | 1.397245 |
| O3 | C4 | 1.415278 |
| O3 | V12 | 1.957304 |
| O3 | V11 | 1.977908 |
| C4 | H5 | 1.095168 |
| C4 | C43 | 1.511128 |
| C4 | H6 | 1.094800 |
| C7 | H8 | 1.098434 |
| C7 | H9 | 1.098768 |
| C7 | C31 | 1.515268 |
| O10 | V11 | 1.580060 |
| V11 | O25 | 1.957340 |
| V12 | O15 | 1.580069 |
| V12 | O14 | 1.859877 |
| V12 | O13 | 2.139807 |
| V12 | O25 | 1.977892 |
| O13 | H29 | 0.973914 |
| O13 | C19 | 1.433807 |
| O14 | C16 | 1.397252 |
| C16 | H18 | 1.098427 |
| C16 | H17 | 1.098767 |
| C16 | C35 | 1.515266 |
| C19 | C47 | 1.507791 |
| C19 | H20 | 1.090632 |
| C19 | H21 | 1.094650 |
| C22 | H23 | 1.090632 |
| C22 | C51 | 1.507790 |
| C22 | H24 | 1.094650 |
| O25 | C26 | 1.415266 |
| C26 | C39 | 1.511136 |
| C26 | H28 | 1.095172 |
| C26 | H27 | 1.094803 |
| C31 | H32 | 1.092316 |
| C31 | H34 | 1.093708 |
| C31 | H33 | 1.092225 |
| C35 | H38 | 1.093706 |
| C35 | H36 | 1.092318 |
| C35 | H37 | 1.092231 |
| C39 | H40 | 1.091478 |
| C39 | H42 | 1.093050 |
| C39 | H41 | 1.092850 |
| C43 | H46 | 1.092852 |
| C43 | H44 | 1.093051 |
| C43 | H45 | 1.091479 |
| C47 | H48 | 1.090617 |
| C47 | H49 | 1.092265 |
| C47 | H50 | 1.093612 |
| C51 | H54 | 1.090616 |
| C51 | H52 | 1.092268 |
| C51 | H53 | 1.093610 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 1222.65 |
| volume | 3008.29 |
| SCREENING CHARGE: | |
| cosmo | -0.047373 |
| correction | 0.046562 |
| total | -0.000811 |
| ENERGIES [a.u.]: | |
| Total energy | -2966.4669217519977 |
| Total energy + OC corr. | -2966.4669077283 |
| Dielectric energy | -0.0173970880 |
| Diel. energy + OC corr. | -0.0173830643 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.045086 | -0.044425 | 0.000660 |
| y | -17.231674 | 18.438655 | 1.206981 |
| z | 0.191236 | -0.192904 | -0.001668 |
| μ [Debye] | 3.0678 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 4559.697876 | -4656.683752 | -96.985875 |
| yy | 1573.174152 | -1696.735416 | -123.561264 |
| zz | 1740.758679 | -1852.334946 | -111.576266 |
| xy | -0.271186 | 0.237721 | -0.033465 |
| xz | -52.676295 | 39.463679 | -13.212616 |
| yz | -0.058987 | 0.085774 | 0.026787 |
| 1/3 trace | -110.707802 |
| Anisotropy | 32.482467 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 108 |
| Occupied orbitals beta | 106 |
| Secondary orbitals alpha | 794 |
| Secondary orbitals beta | 796 |
| Number of basis functions | 902 |
Final results
| Total energy b3-lyp | -2966.466921752 | Eh |
| D3 Dispersion correction | -0.081068499 | |
| Multiplicity (from alpha-beta) | 3 | |
| <S^2> | 2.018 | (expected value: 2.000) |
Report data
This HTML file
