GENERAL INFO
| Title: | /Principal_dataset/3c 3c-f-anion_methanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328848 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Nesterov, Dmytro |
| Formula: | C15H9FN6O2S2 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -4 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C22 | 1.750839 |
| S2 | C20 | 1.750876 |
| F3 | C11 | 1.353776 |
| N4 | C23 | 1.371191 |
| N4 | H27 | 1.007782 |
| N4 | H28 | 1.019855 |
| N5 | H29 | 1.026241 |
| N5 | C17 | 1.362533 |
| N5 | H30 | 1.007628 |
| O6 | C26 | 1.282610 |
| O7 | C16 | 1.285052 |
| C8 | C15 | 1.512413 |
| C8 | H31 | 1.095805 |
| C8 | C25 | 1.517943 |
| C8 | C12 | 1.519592 |
| C9 | C10 | 1.385286 |
| C9 | H32 | 1.084213 |
| C9 | C11 | 1.380477 |
| C10 | C12 | 1.394809 |
| C10 | H33 | 1.084960 |
| C11 | C13 | 1.376503 |
| C12 | C14 | 1.389970 |
| C13 | C14 | 1.390377 |
| C13 | H34 | 1.084173 |
| C14 | H35 | 1.083566 |
| C15 | C16 | 1.420558 |
| C15 | C17 | 1.394432 |
| C16 | N18 | 1.357995 |
| C17 | N19 | 1.345992 |
| N18 | C20 | 1.337324 |
| N19 | C20 | 1.341771 |
| N21 | C23 | 1.343054 |
| N21 | C22 | 1.342751 |
| C22 | N24 | 1.336067 |
| C23 | C25 | 1.395083 |
| N24 | C26 | 1.359148 |
| C25 | C26 | 1.419457 |
Solvation input
| CPCM Dielectric | -0.89963324Eh |
Parameters: |
|
| Epsilon | 32.6130 |
| Refrac | 1.3288 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| N | 1.8900 |
| O | 1.5200 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1951.62990843 | Eh |
| Nuclear Repulsion | 2559.60997276 | Eh |
| Electronic Energy | -4511.23988118 | Eh |
| One Electron Energy | -7865.21984807 | Eh |
| Two Electron Energy | 3353.97996689 | Eh |
| Potential Energy | -3897.96484917 | Eh |
| Kinetic Energy | 1946.33494074 | Eh |
| Virial Ratio | 2.00272048 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -4 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.89832 | 2.41358 | 3.31190 |
| y | -2.08897 | 2.60403 | 0.51506 |
| z | 3.65569 | 5.74652 | 9.40221 |
| μ [Debye] | 25.37161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1951.62990843 | Eh |
| Final Single Point Energy | -1951.77783449 | |
| CPCM Dielectric | -0.89963324 | Eh |
| Nuclear Repulsion | 2559.60997276 | Eh |
Report data
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