GENERAL INFO
| Title: | /1_2_Diphenylhydrazine_Solvation Azo- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328375 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H10N2 |
| 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 | -1 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C14 | 1.364412 |
| N1 | N2 | 1.317205 |
| N2 | C3 | 1.364324 |
| C3 | C4 | 1.417868 |
| C3 | C5 | 1.415019 |
| C4 | H7 | 1.082729 |
| C4 | C6 | 1.381229 |
| C5 | H9 | 1.085344 |
| C5 | C8 | 1.379585 |
| C6 | H11 | 1.087085 |
| C6 | C10 | 1.393224 |
| C8 | H12 | 1.086978 |
| C8 | C10 | 1.395246 |
| C10 | H13 | 1.084505 |
| C14 | C16 | 1.415162 |
| C14 | C15 | 1.417985 |
| C15 | H18 | 1.082676 |
| C15 | C17 | 1.381352 |
| C16 | H20 | 1.085344 |
| C16 | C19 | 1.379444 |
| C17 | H22 | 1.087074 |
| C17 | C21 | 1.393132 |
| C19 | C21 | 1.395341 |
| C19 | H23 | 1.086984 |
| C21 | H24 | 1.084522 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 791.86 |
| volume | 1713.12 |
| SCREENING CHARGE: | |
| cosmo | 0.961204 |
| correction | 0.037739 |
| total | 0.998944 |
| ENERGIES [a.u.]: | |
| Total energy | -572.3822401831770 |
| Total energy + OC corr. | -572.3862789915 |
| Dielectric energy | -0.0745083863 |
| Diel. energy + OC corr. | -0.0785471946 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1629.455149 | 1644.738659 | 15.283510 |
| y | -833.507141 | 840.690057 | 7.182916 |
| z | 124.208903 | -126.529504 | -2.320601 |
| μ [Debye] | 43.3265 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 28227.553741 | -28527.345083 | -299.791342 |
| yy | 7606.241707 | -7725.326097 | -119.084390 |
| zz | 1952.671556 | -2031.695453 | -79.023897 |
| xy | 14387.240471 | -14500.551702 | -113.311231 |
| xz | -2673.430924 | 2708.767597 | 35.336673 |
| yz | -1372.818073 | 1392.449965 | 19.631892 |
| 1/3 trace | -165.966543 |
| Anisotropy | 291.409738 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 49 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 445 |
| Secondary orbitals beta | 446 |
| Number of basis functions | 494 |
Final results
| Total energy pbe0 | -572.3822401832 | Eh |
| D3 Dispersion correction | -0.012050185 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.766 | (expected value: 0.750) |
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