GENERAL INFO
| Title: | benthiavalicarb_CONF583_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399338 |
| 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 | C15 | 1.750727 |
| S1 | C18 | 1.728147 |
| F2 | C25 | 1.341070 |
| O3 | C11 | 1.221582 |
| O4 | C20 | 1.441605 |
| O4 | C17 | 1.334364 |
| O5 | C17 | 1.216111 |
| N6 | C17 | 1.346087 |
| N6 | H36 | 1.008978 |
| N6 | C10 | 1.437293 |
| N7 | C11 | 1.343398 |
| N7 | H37 | 1.010815 |
| N7 | C12 | 1.450060 |
| N8 | C15 | 1.281496 |
| N8 | C19 | 1.373910 |
| C9 | H28 | 1.095077 |
| C9 | C14 | 1.524222 |
| C9 | C10 | 1.546953 |
| C9 | C13 | 1.523042 |
| C10 | H27 | 1.092081 |
| C10 | C11 | 1.525325 |
| C12 | C16 | 1.518220 |
| C12 | C15 | 1.506001 |
| C12 | H29 | 1.090431 |
| C13 | H32 | 1.091585 |
| C13 | H31 | 1.091151 |
| C13 | H30 | 1.091239 |
| C14 | H35 | 1.091038 |
| C14 | H33 | 1.092056 |
| C14 | H34 | 1.090982 |
| C16 | H38 | 1.089108 |
| C16 | H40 | 1.089636 |
| C16 | H39 | 1.089404 |
| C18 | C19 | 1.404075 |
| C18 | C21 | 1.390155 |
| C19 | C22 | 1.394116 |
| C20 | H41 | 1.092295 |
| C20 | C23 | 1.513686 |
| C20 | C24 | 1.515957 |
| C21 | C25 | 1.376577 |
| C21 | H42 | 1.082217 |
| C22 | C26 | 1.379486 |
| C22 | H43 | 1.081993 |
| C23 | H44 | 1.091560 |
| C23 | H46 | 1.090020 |
| C23 | H45 | 1.090782 |
| C24 | H49 | 1.091646 |
| C24 | H47 | 1.090291 |
| C24 | H48 | 1.090693 |
| C25 | C26 | 1.392216 |
| C26 | H50 | 1.082085 |
Solvation input
| CPCM Dielectric | -0.03700015Eh |
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 | -1588.57884803 | Eh |
| Nuclear Repulsion | 2515.51084681 | Eh |
| Electronic Energy | -4104.08969484 | Eh |
| One Electron Energy | -7174.75120897 | Eh |
| Two Electron Energy | 3070.66151413 | Eh |
| Potential Energy | -3171.37837800 | Eh |
| Kinetic Energy | 1582.79952997 | Eh |
| Virial Ratio | 2.00365133 | |
| Dispersion correction | -0.025043777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.64357 | 42.92635 | 0.28278 |
| y | 21.79142 | -22.05420 | -0.26278 |
| z | 10.95601 | -10.50580 | 0.45021 |
| μ [Debye] | 1.50742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57884803 | Eh |
| Final Single Point Energy | -1588.60389181 | |
| CPCM Dielectric | -0.03700015 | Eh |
| Nuclear Repulsion | 2515.51084681 | Eh |
| Dispersion correction | -0.025043777 | Eh |
Report data
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