GENERAL INFO
| Title: | benthiavalicarb_CONF483_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399345 |
| 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 | 1.728904 |
| S1 | C15 | 1.748768 |
| F2 | C25 | 1.341675 |
| O3 | C11 | 1.221487 |
| O4 | C17 | 1.334287 |
| O4 | C20 | 1.440732 |
| O5 | C17 | 1.216226 |
| N6 | H36 | 1.009574 |
| N6 | C10 | 1.437214 |
| N6 | C17 | 1.345165 |
| N7 | C12 | 1.444242 |
| N7 | C11 | 1.342100 |
| N7 | H37 | 1.009405 |
| N8 | C19 | 1.373996 |
| N8 | C15 | 1.280302 |
| C9 | H28 | 1.094882 |
| C9 | C13 | 1.523193 |
| C9 | C10 | 1.546110 |
| C9 | C14 | 1.523477 |
| C10 | H27 | 1.093250 |
| C10 | C11 | 1.528323 |
| C12 | H29 | 1.093772 |
| C12 | C16 | 1.523172 |
| C12 | C15 | 1.507935 |
| C13 | H30 | 1.091281 |
| C13 | H32 | 1.091421 |
| C13 | H31 | 1.091099 |
| C14 | H35 | 1.091152 |
| C14 | H33 | 1.091894 |
| C14 | H34 | 1.090848 |
| C16 | H38 | 1.089039 |
| C16 | H40 | 1.090597 |
| C16 | H39 | 1.090312 |
| C18 | C19 | 1.403481 |
| C18 | C21 | 1.390039 |
| C19 | C22 | 1.393659 |
| C20 | C23 | 1.515889 |
| C20 | C24 | 1.514032 |
| C20 | H41 | 1.092985 |
| C21 | H42 | 1.082073 |
| C21 | C25 | 1.376673 |
| C22 | C26 | 1.379883 |
| C22 | H43 | 1.081983 |
| C23 | H45 | 1.090706 |
| C23 | H44 | 1.089803 |
| C23 | H46 | 1.091540 |
| C24 | H48 | 1.090293 |
| C24 | H47 | 1.090759 |
| C24 | H49 | 1.091537 |
| C25 | C26 | 1.392087 |
| C26 | H50 | 1.081905 |
Solvation input
| CPCM Dielectric | -0.03956387Eh |
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 | -1588.57906386 | Eh |
| Nuclear Repulsion | 2538.90174794 | Eh |
| Electronic Energy | -4127.48081180 | Eh |
| One Electron Energy | -7222.50628480 | Eh |
| Two Electron Energy | 3095.02547300 | Eh |
| Potential Energy | -3171.37664786 | Eh |
| Kinetic Energy | 1582.79758400 | Eh |
| Virial Ratio | 2.00365270 | |
| Dispersion correction | -0.025529438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.16497 | 41.96697 | -0.19800 |
| y | 17.67348 | -19.00657 | -1.33309 |
| z | 10.72557 | -10.60330 | 0.12226 |
| μ [Debye] | 3.43968 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57906386 | Eh |
| Final Single Point Energy | -1588.6045933 | |
| CPCM Dielectric | -0.03956387 | Eh |
| Nuclear Repulsion | 2538.90174794 | Eh |
| Dispersion correction | -0.025529438 | Eh |
Report data
This HTML file
