GENERAL INFO
| Title: | benthiavalicarb_CONF695_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399323 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H24FN3O3S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C18 | 1.727915 |
| S1 | C15 | 1.751259 |
| F2 | C25 | 1.342250 |
| O3 | C11 | 1.221976 |
| O4 | C20 | 1.443625 |
| O4 | C17 | 1.331548 |
| O5 | C17 | 1.213656 |
| N6 | H36 | 1.009931 |
| N6 | C17 | 1.352338 |
| N6 | C10 | 1.440825 |
| N7 | H37 | 1.010796 |
| N7 | C12 | 1.442825 |
| N7 | C11 | 1.344270 |
| N8 | C19 | 1.374165 |
| N8 | C15 | 1.280519 |
| C9 | C10 | 1.539959 |
| C9 | H28 | 1.092324 |
| C9 | C13 | 1.523744 |
| C9 | C14 | 1.526209 |
| C10 | C11 | 1.529180 |
| C10 | H27 | 1.093301 |
| C12 | C16 | 1.522495 |
| C12 | H29 | 1.092712 |
| C12 | C15 | 1.505944 |
| C13 | H31 | 1.091210 |
| C13 | H32 | 1.091875 |
| C13 | H30 | 1.091730 |
| C14 | H34 | 1.091835 |
| C14 | H33 | 1.092970 |
| C14 | H35 | 1.090914 |
| C16 | H39 | 1.090988 |
| C16 | H38 | 1.089615 |
| C16 | H40 | 1.088222 |
| C18 | C21 | 1.390182 |
| C18 | C19 | 1.404121 |
| C19 | C22 | 1.394017 |
| C20 | C24 | 1.513424 |
| C20 | H41 | 1.092485 |
| C20 | C23 | 1.515925 |
| C21 | C25 | 1.376375 |
| C21 | H42 | 1.082177 |
| C22 | C26 | 1.379895 |
| C22 | H43 | 1.081899 |
| C23 | H45 | 1.091635 |
| C23 | H44 | 1.090734 |
| C23 | H46 | 1.090309 |
| C24 | H49 | 1.090189 |
| C24 | H48 | 1.090750 |
| C24 | H47 | 1.091566 |
| C25 | C26 | 1.392367 |
| C26 | H50 | 1.081992 |
Solvation input
| CPCM Dielectric | -0.04112349Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| S | 2.4900 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1588.58068474 | Eh |
| Nuclear Repulsion | 2577.71342048 | Eh |
| Electronic Energy | -4166.29410522 | Eh |
| One Electron Energy | -7299.02313280 | Eh |
| Two Electron Energy | 3132.72902758 | Eh |
| Potential Energy | -3171.37264790 | Eh |
| Kinetic Energy | 1582.79196316 | Eh |
| Virial Ratio | 2.00365729 | |
| Dispersion correction | -0.025131999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.81382 | 42.21834 | -1.59548 |
| y | 13.32824 | -12.07082 | 1.25742 |
| z | 15.00916 | -12.44543 | 2.56373 |
| μ [Debye] | 8.31420 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58068474 | Eh |
| Final Single Point Energy | -1588.60581673 | |
| CPCM Dielectric | -0.04112349 | Eh |
| Nuclear Repulsion | 2577.71342048 | Eh |
| Dispersion correction | -0.025131999 | Eh |
Report data
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