GENERAL INFO
| Title: | benthiavalicarb_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399375 |
| 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 | 1.747975 |
| S1 | C18 | 1.728587 |
| F2 | C25 | 1.341269 |
| O3 | C11 | 1.223092 |
| O4 | C17 | 1.331705 |
| O4 | C20 | 1.443244 |
| O5 | C17 | 1.215818 |
| N6 | C17 | 1.350289 |
| N6 | H36 | 1.010538 |
| N6 | C10 | 1.448062 |
| N7 | C12 | 1.442771 |
| N7 | C11 | 1.339064 |
| N7 | H37 | 1.009042 |
| N8 | C19 | 1.374020 |
| N8 | C15 | 1.281031 |
| C9 | C13 | 1.525083 |
| C9 | H28 | 1.095260 |
| C9 | C10 | 1.530298 |
| C9 | C14 | 1.523438 |
| C10 | H27 | 1.092451 |
| C10 | C11 | 1.528862 |
| C12 | C15 | 1.506755 |
| C12 | H29 | 1.093090 |
| C12 | C16 | 1.523393 |
| C13 | H32 | 1.091051 |
| C13 | H30 | 1.092392 |
| C13 | H31 | 1.090675 |
| C14 | H35 | 1.091135 |
| C14 | H33 | 1.092481 |
| C14 | H34 | 1.089971 |
| C16 | H38 | 1.089122 |
| C16 | H40 | 1.090544 |
| C16 | H39 | 1.090265 |
| C18 | C21 | 1.389833 |
| C18 | C19 | 1.403796 |
| C19 | C22 | 1.394041 |
| C20 | C23 | 1.516218 |
| C20 | H41 | 1.092259 |
| C20 | C24 | 1.513245 |
| C21 | C25 | 1.376587 |
| C21 | H42 | 1.082135 |
| C22 | C26 | 1.379510 |
| C22 | H43 | 1.081955 |
| C23 | H46 | 1.091323 |
| C23 | H45 | 1.090501 |
| C23 | H44 | 1.089754 |
| C24 | H49 | 1.091158 |
| C24 | H48 | 1.089998 |
| C24 | H47 | 1.090381 |
| C25 | C26 | 1.391971 |
| C26 | H50 | 1.082140 |
Solvation input
| CPCM Dielectric | -0.03722040Eh |
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 | -1588.57905132 | Eh |
| Nuclear Repulsion | 2536.53108100 | Eh |
| Electronic Energy | -4125.11013231 | Eh |
| One Electron Energy | -7217.79170992 | Eh |
| Two Electron Energy | 3092.68157761 | Eh |
| Potential Energy | -3171.38940609 | Eh |
| Kinetic Energy | 1582.81035477 | Eh |
| Virial Ratio | 2.00364459 | |
| Dispersion correction | -0.024964921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.73053 | 44.12066 | -0.60987 |
| y | 22.56346 | -21.49108 | 1.07238 |
| z | -4.28769 | 3.87865 | -0.40904 |
| μ [Debye] | 3.30360 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57905132 | Eh |
| Final Single Point Energy | -1588.60401624 | |
| CPCM Dielectric | -0.0372204 | Eh |
| Nuclear Repulsion | 2536.531081 | Eh |
| Dispersion correction | -0.024964921 | Eh |
Report data
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