GENERAL INFO
| Title: | /5_10_Dihydrophenazine_Solvation Phen- |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328368 |
| 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 | -1 |
| Multiplicity | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.398063 |
| C1 | H14 | 1.085877 |
| C1 | C2 | 1.382276 |
| C2 | H15 | 1.085572 |
| C2 | C3 | 1.409301 |
| C3 | C4 | 1.438195 |
| C3 | N22 | 1.349350 |
| C4 | C5 | 1.409313 |
| C4 | N21 | 1.349364 |
| C5 | C6 | 1.382291 |
| C5 | H16 | 1.085576 |
| C6 | H17 | 1.085875 |
| C7 | C8 | 1.438192 |
| C7 | C13 | 1.409316 |
| C7 | N21 | 1.349378 |
| C8 | C9 | 1.409299 |
| C8 | N22 | 1.349340 |
| C9 | C11 | 1.382272 |
| C9 | H10 | 1.085572 |
| C11 | H18 | 1.085873 |
| C11 | C12 | 1.398064 |
| C12 | H19 | 1.085879 |
| C12 | C13 | 1.382294 |
| C13 | H20 | 1.085576 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 744.79 |
| volume | 1484.60 |
| SCREENING CHARGE: | |
| cosmo | 0.960614 |
| correction | 0.038466 |
| total | 0.999080 |
| ENERGIES [a.u.]: | |
| Total energy | -571.2573530010560 |
| Total energy + OC corr. | -571.2613568908 |
| Dielectric energy | -0.0707195083 |
| Diel. energy + OC corr. | -0.0747233980 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| -1.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2039.925522 | 2061.626713 | 21.701191 |
| y | 383.197934 | -387.274583 | -4.076648 |
| z | -2.400488 | 2.442405 | 0.041917 |
| μ [Debye] | 56.1238 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 45927.999792 | -46467.770000 | -539.770208 |
| yy | 2438.910899 | -2524.293997 | -85.383098 |
| zz | 0.093462 | -66.726086 | -66.632624 |
| xy | -7613.305018 | 7701.712611 | 88.407593 |
| xz | 55.817536 | -56.714488 | -0.896952 |
| yz | -9.831268 | 10.021240 | 0.189973 |
| 1/3 trace | -230.595310 |
| Anisotropy | 488.660853 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 47 |
| Secondary orbitals alpha | 434 |
| Secondary orbitals beta | 435 |
| Number of basis functions | 482 |
Final results
| Total energy pbe0 | -571.2573530011 | Eh |
| D3 Dispersion correction | -0.009673466 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.764 | (expected value: 0.750) |
Report data
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