GENERAL INFO
| Title: | /5_10_Dihydrophenazine_Solvation H2Phen |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328367 |
| 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 | 0 |
| Multiplicity | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H15 | 1.083132 |
| C1 | C2 | 1.391987 |
| C1 | C6 | 1.381654 |
| C2 | C3 | 1.384076 |
| C2 | H16 | 1.085489 |
| C3 | C4 | 1.402587 |
| C3 | N24 | 1.393158 |
| C4 | C5 | 1.384030 |
| C4 | N23 | 1.393202 |
| C5 | H17 | 1.085509 |
| C5 | C6 | 1.391970 |
| C6 | H18 | 1.083121 |
| C7 | C8 | 1.402587 |
| C7 | C13 | 1.384044 |
| C7 | N23 | 1.393205 |
| C8 | C9 | 1.384058 |
| C8 | N24 | 1.393156 |
| C9 | H10 | 1.085512 |
| C9 | C11 | 1.391979 |
| C11 | H20 | 1.083122 |
| C11 | C12 | 1.381652 |
| C12 | H21 | 1.083130 |
| C12 | C13 | 1.391983 |
| C13 | H22 | 1.085489 |
| H14 | N24 | 1.006221 |
| H19 | N23 | 1.006247 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 757.93 |
| volume | 1526.11 |
| SCREENING CHARGE: | |
| cosmo | -0.033920 |
| correction | 0.033771 |
| total | -0.000149 |
| ENERGIES [a.u.]: | |
| Total energy | -572.3719745700756 |
| Total energy + OC corr. | -572.3720082030 |
| Dielectric energy | -0.0133951158 |
| Diel. energy + OC corr. | -0.0134287488 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2083.299732 | 2083.299109 | -0.000623 |
| y | 391.320420 | -391.320008 | 0.000412 |
| z | -11.067725 | 11.318449 | 0.250724 |
| μ [Debye] | 0.6373 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 46892.734893 | -46948.167554 | -55.432661 |
| yy | 2495.545338 | -2545.172129 | -49.626792 |
| zz | 16.710329 | -83.288021 | -66.577692 |
| xy | -7789.205996 | 7783.955499 | -5.250497 |
| xz | 243.980750 | -249.377213 | -5.396462 |
| yz | -44.949963 | 45.914951 | 0.964988 |
| 1/3 trace | -57.212382 |
| Anisotropy | 19.886895 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 48 |
| Secondary orbitals alpha | 446 |
| Secondary orbitals beta | 446 |
| Number of basis functions | 494 |
Final results
| Total energy pbe0 | -572.3719745701 | Eh |
| D3 Dispersion correction | -0.011245651 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
This HTML file
