GENERAL INFO
| Title: | /1_2_Diphenylhydrazine_Solvation H2Azo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328374 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H12N2 |
| 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 | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H2 | 1.007682 |
| N1 | C16 | 1.393739 |
| N1 | N3 | 1.376087 |
| N3 | H4 | 1.013380 |
| N3 | C5 | 1.396598 |
| C5 | C7 | 1.395667 |
| C5 | C6 | 1.392242 |
| C6 | H9 | 1.082292 |
| C6 | C8 | 1.386033 |
| C7 | H11 | 1.085829 |
| C7 | C10 | 1.383602 |
| C8 | C12 | 1.386952 |
| C8 | H13 | 1.084411 |
| C10 | H14 | 1.084324 |
| C10 | C12 | 1.388486 |
| C12 | H15 | 1.083158 |
| C16 | C18 | 1.396582 |
| C16 | C17 | 1.394310 |
| C17 | H20 | 1.082987 |
| C17 | C19 | 1.386976 |
| C18 | H22 | 1.085809 |
| C18 | C21 | 1.382660 |
| C19 | H24 | 1.084273 |
| C19 | C23 | 1.386050 |
| C21 | H25 | 1.084280 |
| C21 | C23 | 1.389182 |
| C23 | H26 | 1.083093 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 806.20 |
| volume | 1648.10 |
| SCREENING CHARGE: | |
| cosmo | -0.033733 |
| correction | 0.033735 |
| total | 0.000002 |
| ENERGIES [a.u.]: | |
| Total energy | -573.5253072122181 |
| Total energy + OC corr. | -573.5252814188 |
| Dielectric energy | -0.0117703908 |
| Diel. energy + OC corr. | -0.0117445973 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1659.235553 | 1659.620531 | 0.384978 |
| y | -857.194177 | 857.823321 | 0.629144 |
| z | 125.440645 | -125.582254 | -0.141609 |
| μ [Debye] | 1.9090 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 28717.475413 | -28784.816022 | -67.340608 |
| yy | 7885.469007 | -7955.702471 | -70.233464 |
| zz | 2290.150504 | -2352.440046 | -62.289542 |
| xy | 14737.516052 | -14751.358664 | -13.842612 |
| xz | -2822.471766 | 2822.328784 | -0.142982 |
| yz | -1609.924105 | 1613.452795 | 3.528690 |
| 1/3 trace | -66.621205 |
| Anisotropy | 25.705328 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 49 |
| Secondary orbitals alpha | 457 |
| Secondary orbitals beta | 457 |
| Number of basis functions | 506 |
Final results
| Total energy pbe0 | -573.5253072122 | Eh |
| D3 Dispersion correction | -0.012750195 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
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