GENERAL INFO
| Title: | /5_10_Dihydrophenazine_Solvation Phen |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328369 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H8N2 |
| 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 | H14 | 1.083971 |
| C1 | C2 | 1.360290 |
| C1 | C6 | 1.420755 |
| C2 | C3 | 1.420938 |
| C2 | H15 | 1.083477 |
| C3 | C4 | 1.436704 |
| C3 | N22 | 1.331088 |
| C4 | N21 | 1.331084 |
| C4 | C5 | 1.420930 |
| C5 | H16 | 1.083478 |
| C5 | C6 | 1.360281 |
| C6 | H17 | 1.083967 |
| C7 | C8 | 1.436706 |
| C7 | C13 | 1.420937 |
| C7 | N21 | 1.331086 |
| C8 | C9 | 1.420930 |
| C8 | N22 | 1.331082 |
| C9 | C11 | 1.360281 |
| C9 | H10 | 1.083478 |
| C11 | H18 | 1.083967 |
| C11 | C12 | 1.420756 |
| C12 | H19 | 1.083971 |
| C12 | C13 | 1.360289 |
| C13 | H20 | 1.083478 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 743.04 |
| volume | 1482.51 |
| SCREENING CHARGE: | |
| cosmo | -0.031368 |
| correction | 0.031327 |
| total | -0.000041 |
| ENERGIES [a.u.]: | |
| Total energy | -571.1523326957850 |
| Total energy + OC corr. | -571.1522398261 |
| Dielectric energy | -0.0095375889 |
| Diel. energy + OC corr. | -0.0094447192 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2039.923346 | 2039.923179 | -0.000167 |
| y | 383.193273 | -383.193106 | 0.000166 |
| z | -2.603013 | 2.621770 | 0.018757 |
| μ [Debye] | 0.0477 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 45905.358897 | -45950.290982 | -44.932086 |
| yy | 2433.601506 | -2487.185007 | -53.583501 |
| zz | 0.125449 | -62.748843 | -62.623394 |
| xy | -7628.699327 | 7636.460157 | 7.760830 |
| xz | 60.623148 | -60.998634 | -0.375486 |
| yz | -10.487138 | 10.567244 | 0.080106 |
| 1/3 trace | -53.712994 |
| Anisotropy | 20.393827 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 47 |
| Occupied orbitals beta | 47 |
| Secondary orbitals alpha | 435 |
| Secondary orbitals beta | 435 |
| Number of basis functions | 482 |
Final results
| Total energy pbe0 | -571.1523326958 | Eh |
| D3 Dispersion correction | -0.009687323 | |
| Multiplicity (from alpha-beta) | 1 | |
| <S^2> | -0.000 | (expected value: 0.000) |
Report data
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