GENERAL INFO
| Title: | /Principal_dataset/3l 3l-f-anion_dmso |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328633 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C14H8N6O4S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C21 | 1.757643 |
| S2 | C19 | 1.756597 |
| C3 | H34 | 1.107742 |
| C3 | C11 | 1.429903 |
| C3 | O33 | 1.220651 |
| N4 | H26 | 1.009125 |
| N4 | C22 | 1.375773 |
| N4 | H27 | 1.030049 |
| N5 | C16 | 1.369664 |
| N5 | H29 | 1.009223 |
| N5 | H28 | 1.034382 |
| O6 | C25 | 1.264349 |
| O7 | C15 | 1.268200 |
| C8 | C14 | 1.514196 |
| C8 | H30 | 1.099090 |
| C8 | C24 | 1.514247 |
| C8 | C12 | 1.491213 |
| C9 | C11 | 1.371801 |
| C9 | H31 | 1.079851 |
| C9 | C10 | 1.403598 |
| C10 | H32 | 1.077098 |
| C10 | C12 | 1.374111 |
| C11 | O13 | 1.365270 |
| C12 | O13 | 1.338607 |
| C14 | C15 | 1.427577 |
| C14 | C16 | 1.388647 |
| C15 | N17 | 1.367085 |
| C16 | N18 | 1.347470 |
| N17 | C19 | 1.335087 |
| N18 | C19 | 1.342564 |
| N20 | C21 | 1.343921 |
| N20 | C22 | 1.344749 |
| C21 | N23 | 1.333762 |
| C22 | C24 | 1.391790 |
| N23 | C25 | 1.368226 |
| C24 | C25 | 1.429092 |
Solvation input
| CPCM Dielectric | -0.84288322Eh |
Parameters: |
|
| Epsilon | 46.8260 |
| Refrac | 1.4170 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| C | 1.8500 |
| N | 1.8900 |
| O | 2.2940 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1963.57753377 | Eh |
| Nuclear Repulsion | 2557.45746435 | Eh |
| Electronic Energy | -4521.03499811 | Eh |
| One Electron Energy | -7874.64546104 | Eh |
| Two Electron Energy | 3353.61046293 | Eh |
| Potential Energy | -3920.74926288 | Eh |
| Kinetic Energy | 1957.17172912 | Eh |
| Virial Ratio | 2.00327299 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.00503 | -0.89830 | 3.10673 |
| y | -0.28759 | 0.86673 | 0.57913 |
| z | 7.36663 | 0.83538 | 8.20201 |
| μ [Debye] | 22.34182 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1963.57753377 | Eh |
| Final Single Point Energy | -1963.63631484 | |
| CPCM Dielectric | -0.84288322 | Eh |
| Nuclear Repulsion | 2557.45746435 | Eh |
Report data
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