GENERAL INFO
| Title: | /Principal_dataset/3b 3b-f-anion_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328891 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H10N6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.747855 |
| S2 | C20 | 1.747805 |
| H3 | C11 | 1.084392 |
| N4 | C23 | 1.371244 |
| N4 | H27 | 1.007152 |
| N4 | H28 | 1.018720 |
| N5 | H29 | 1.025295 |
| N5 | C17 | 1.361735 |
| N5 | H30 | 1.006840 |
| O6 | C26 | 1.284771 |
| O7 | C16 | 1.287681 |
| C8 | C15 | 1.511682 |
| C8 | H31 | 1.095531 |
| C8 | C25 | 1.517354 |
| C8 | C12 | 1.518334 |
| C9 | C10 | 1.384987 |
| C9 | H32 | 1.085004 |
| C9 | C11 | 1.390297 |
| C10 | C12 | 1.395386 |
| C10 | H33 | 1.085297 |
| C11 | C13 | 1.386320 |
| C12 | C14 | 1.390450 |
| C13 | C14 | 1.390168 |
| C13 | H34 | 1.084990 |
| C14 | H35 | 1.084129 |
| C15 | C16 | 1.418730 |
| C15 | C17 | 1.393394 |
| C16 | N18 | 1.358256 |
| C17 | N19 | 1.346452 |
| N18 | C20 | 1.338305 |
| N19 | C20 | 1.342387 |
| N21 | C23 | 1.343341 |
| N21 | C22 | 1.343433 |
| C22 | N24 | 1.337128 |
| C23 | C25 | 1.394035 |
| N24 | C26 | 1.359333 |
| C25 | C26 | 1.417855 |
Solvation input
| CPCM Dielectric | -0.91372277Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| H | 1.2000 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1852.54054270 | Eh |
| Nuclear Repulsion | 2401.74853983 | Eh |
| Electronic Energy | -4254.28908252 | Eh |
| One Electron Energy | -7409.69314871 | Eh |
| Two Electron Energy | 3155.40406619 | Eh |
| Potential Energy | -3699.02709477 | Eh |
| Kinetic Energy | 1846.48655208 | Eh |
| Virial Ratio | 2.00327865 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.37209 | -2.50546 | 2.86663 |
| y | 0.76297 | -0.42533 | 0.33765 |
| z | 15.98097 | -7.89303 | 8.08794 |
| μ [Debye] | 21.82787 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1852.5405427 | Eh |
| Final Single Point Energy | -1852.60032327 | |
| CPCM Dielectric | -0.91372277 | Eh |
| Nuclear Repulsion | 2401.74853983 | Eh |
Report data
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