GENERAL INFO
| Title: | benthiavalicarb_CONF766_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399305 |
| 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 | 1.727712 |
| S1 | C15 | 1.750843 |
| F2 | C25 | 1.341483 |
| O3 | C11 | 1.220363 |
| O4 | C20 | 1.443480 |
| O4 | C17 | 1.331484 |
| O5 | C17 | 1.213846 |
| N6 | H36 | 1.009265 |
| N6 | C17 | 1.351830 |
| N6 | C10 | 1.440032 |
| N7 | H37 | 1.010834 |
| N7 | C11 | 1.347033 |
| N7 | C12 | 1.444326 |
| N8 | C19 | 1.374421 |
| N8 | C15 | 1.281042 |
| C9 | C10 | 1.539504 |
| C9 | H28 | 1.093043 |
| C9 | C14 | 1.525626 |
| C9 | C13 | 1.524114 |
| C10 | C11 | 1.529660 |
| C10 | H27 | 1.092858 |
| C12 | C15 | 1.504668 |
| C12 | H29 | 1.092570 |
| C12 | C16 | 1.523306 |
| C13 | H31 | 1.090838 |
| C13 | H32 | 1.091441 |
| C13 | H30 | 1.091553 |
| C14 | H35 | 1.092780 |
| C14 | H34 | 1.090757 |
| C14 | H33 | 1.091192 |
| C16 | H39 | 1.088331 |
| C16 | H38 | 1.090915 |
| C16 | H40 | 1.089587 |
| C18 | C21 | 1.389765 |
| C18 | C19 | 1.404043 |
| C19 | C22 | 1.394476 |
| C20 | C23 | 1.513515 |
| C20 | H41 | 1.091369 |
| C20 | C24 | 1.514650 |
| C21 | C25 | 1.375889 |
| C21 | H42 | 1.082339 |
| C22 | H43 | 1.082071 |
| C22 | C26 | 1.380064 |
| C23 | H44 | 1.090219 |
| C23 | H46 | 1.091144 |
| C23 | H45 | 1.091475 |
| C24 | H47 | 1.091481 |
| C24 | H48 | 1.090887 |
| C24 | H49 | 1.090566 |
| C25 | C26 | 1.392198 |
| C26 | H50 | 1.082178 |
Solvation input
| CPCM Dielectric | -0.04240914Eh |
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 | -1588.57898404 | Eh |
| Nuclear Repulsion | 2618.95197090 | Eh |
| Electronic Energy | -4207.53095495 | Eh |
| One Electron Energy | -7381.34490792 | Eh |
| Two Electron Energy | 3173.81395297 | Eh |
| Potential Energy | -3171.38112952 | Eh |
| Kinetic Energy | 1582.80214548 | Eh |
| Virial Ratio | 2.00364975 | |
| Dispersion correction | -0.026273683 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -40.43790 | 39.26355 | -1.17435 |
| y | 9.57875 | -8.40733 | 1.17142 |
| z | 13.22725 | -10.40050 | 2.82674 |
| μ [Debye] | 8.33066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57898404 | Eh |
| Final Single Point Energy | -1588.60525773 | |
| CPCM Dielectric | -0.04240914 | Eh |
| Nuclear Repulsion | 2618.9519709 | Eh |
| Dispersion correction | -0.026273683 | Eh |
Report data
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