GENERAL INFO
| Title: | /5_10_Dihydrophenazine_Solvation HPhen |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328365 |
| Program: | TURBOMOLE 7.3 |
| Author: | Duggan, Genevieve |
| Formula: | C12H9N2 |
| 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 |
|---|---|---|
| C1 | C6 | 1.396602 |
| C1 | C2 | 1.376644 |
| C1 | H14 | 1.083513 |
| C2 | C3 | 1.407709 |
| C2 | H15 | 1.083393 |
| C3 | N23 | 1.351508 |
| C3 | C4 | 1.421581 |
| C4 | N22 | 1.370901 |
| C4 | C5 | 1.390566 |
| C5 | C6 | 1.383116 |
| C5 | H16 | 1.085734 |
| C6 | H17 | 1.083358 |
| C7 | C13 | 1.390582 |
| C7 | C8 | 1.421591 |
| C7 | N22 | 1.370895 |
| C8 | C9 | 1.407710 |
| C8 | N23 | 1.351494 |
| C9 | C11 | 1.376646 |
| C9 | H10 | 1.083388 |
| C11 | C12 | 1.396601 |
| C11 | H19 | 1.083510 |
| C12 | C13 | 1.383129 |
| C12 | H20 | 1.083364 |
| C13 | H21 | 1.085719 |
| H18 | N22 | 1.006740 |
Solvation input
| CAVITY VOLUME/AREA [a.u.]: | |
| Surface | V1.0 |
| A matrix | V1.0 |
| area | 747.80 |
| volume | 1499.41 |
| SCREENING CHARGE: | |
| cosmo | -0.032621 |
| correction | 0.032552 |
| total | -0.000069 |
| ENERGIES [a.u.]: | |
| Total energy | -571.7531999085286 |
| Total energy + OC corr. | -571.7531891656 |
| Dielectric energy | -0.0148149554 |
| Diel. energy + OC corr. | -0.0148042125 |
RADII [Angstroem]:
JOB |
Electrostatic moments
Charge
| 0.000000 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2063.906153 | 2062.937578 | -0.968575 |
| y | 391.135318 | -389.488005 | 1.647312 |
| z | -0.372311 | 0.354754 | -0.017557 |
| μ [Debye] | 4.8574 |
Quadrupole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| xx | 46517.002185 | -46525.582985 | -8.580800 |
| yy | 2502.925602 | -2541.076473 | -38.150871 |
| zz | 0.209832 | -64.686368 | -64.476536 |
| xy | -7791.962027 | 7753.127649 | -38.834377 |
| xz | 15.293870 | -14.762118 | 0.531753 |
| yz | -7.323757 | 7.051549 | -0.272208 |
| 1/3 trace | -37.069403 |
| Anisotropy | 82.893176 |
Orbitals specifications
| Serial | 1 |
| Label | a |
| Occupied orbitals alpha | 48 |
| Occupied orbitals beta | 47 |
| Secondary orbitals alpha | 440 |
| Secondary orbitals beta | 441 |
| Number of basis functions | 488 |
Final results
| Total energy pbe0 | -571.7531999085 | Eh |
| D3 Dispersion correction | -0.010439034 | |
| Multiplicity (from alpha-beta) | 2 | |
| <S^2> | 0.771 | (expected value: 0.750) |
Report data
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