GENERAL INFO
| Title: | /1_2_Diphenylhydrazine_Solvation HAzo |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328372 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H11N2 |
| 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 | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C15 | 1.367853 |
| N1 | N2 | 1.315408 |
| N2 | H3 | 1.013586 |
| N2 | C4 | 1.382925 |
| C4 | C6 | 1.396396 |
| C4 | C5 | 1.395421 |
| C5 | H8 | 1.081485 |
| C5 | C7 | 1.383503 |
| C6 | H10 | 1.085844 |
| C6 | C9 | 1.382571 |
| C7 | C11 | 1.389194 |
| C7 | H12 | 1.084194 |
| C9 | C11 | 1.388923 |
| C9 | H13 | 1.083924 |
| C11 | H14 | 1.083181 |
| C15 | C16 | 1.408968 |
| C15 | C17 | 1.407104 |
| C16 | C18 | 1.383586 |
| C16 | H19 | 1.084407 |
| C17 | H21 | 1.083538 |
| C17 | C20 | 1.378231 |
| C18 | C22 | 1.388535 |
| C18 | H23 | 1.084424 |
| C20 | C22 | 1.393072 |
| C20 | H24 | 1.084130 |
| C22 | H25 | 1.083323 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 825.76 |
| volume | 1637.78 |
| SCREENING CHARGE: | |
| cosmo | -0.034298 |
| correction | 0.034236 |
| total | -0.000063 |
| ENERGIES [a.u.]: | |
| Total energy | -572.9006956368412 |
| Total energy + OC corr. | -572.9006850097 |
| Dielectric energy | -0.0109776234 |
| Diel. energy + OC corr. | -0.0109669962 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1664.538429 | 1663.883361 | -0.655068 |
| y | -860.617758 | 861.326583 | 0.708825 |
| z | 114.661942 | -114.570375 | 0.091567 |
| μ [Debye] | 2.4642 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 29041.686180 | -29077.377100 | -35.690920 |
| yy | 8152.816686 | -8223.218592 | -70.401905 |
| zz | 2914.282331 | -2968.184595 | -53.902264 |
| xy | 14883.855886 | -14895.254118 | -11.398232 |
| xz | -2833.853865 | 2827.475045 | -6.378820 |
| yz | -1963.343822 | 1959.673326 | -3.670496 |
| 1/3 trace | -53.331697 |
| Anisotropy | 38.165646 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 451 |
| Secondary orbitals beta | 452 |
| Number of basis functions | 500 |
Final results
| Total energy pbe0 | -572.9006956368 | Eh |
| D3 Dispersion correction | -0.010567543 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.775 | (expected value: 0.750) |
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