GENERAL INFO
| Title: | benthiavalicarb_CONF326_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399361 |
| 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 | 1.729163 |
| S1 | C15 | 1.750860 |
| F2 | C25 | 1.341638 |
| O3 | C11 | 1.219427 |
| O4 | C20 | 1.441511 |
| O4 | C17 | 1.334056 |
| O5 | C17 | 1.216378 |
| N6 | H36 | 1.009168 |
| N6 | C17 | 1.345983 |
| N6 | C10 | 1.437432 |
| N7 | H37 | 1.011290 |
| N7 | C12 | 1.444695 |
| N7 | C11 | 1.348681 |
| N8 | C19 | 1.374144 |
| N8 | C15 | 1.280472 |
| C9 | C10 | 1.545831 |
| C9 | C13 | 1.523588 |
| C9 | H28 | 1.095012 |
| C9 | C14 | 1.523506 |
| C10 | H27 | 1.092532 |
| C10 | C11 | 1.525980 |
| C12 | C15 | 1.504453 |
| C12 | C16 | 1.522643 |
| C12 | H29 | 1.092451 |
| C13 | H31 | 1.091080 |
| C13 | H30 | 1.091517 |
| C13 | H32 | 1.091062 |
| C14 | H33 | 1.090809 |
| C14 | H35 | 1.090941 |
| C14 | H34 | 1.091909 |
| C16 | H39 | 1.090844 |
| C16 | H40 | 1.088266 |
| C16 | H38 | 1.089532 |
| C18 | C21 | 1.390151 |
| C18 | C19 | 1.404059 |
| C19 | C22 | 1.393905 |
| C20 | C24 | 1.515929 |
| C20 | C23 | 1.513551 |
| C20 | H41 | 1.092342 |
| C21 | C25 | 1.376524 |
| C21 | H42 | 1.082298 |
| C22 | C26 | 1.379773 |
| C22 | H43 | 1.081958 |
| C23 | H45 | 1.090189 |
| C23 | H46 | 1.091512 |
| C23 | H44 | 1.090665 |
| C24 | H49 | 1.090696 |
| C24 | H48 | 1.090296 |
| C24 | H47 | 1.091570 |
| C25 | C26 | 1.392257 |
| C26 | H50 | 1.082049 |
Solvation input
| CPCM Dielectric | -0.03848486Eh |
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 | -1588.58013302 | Eh |
| Nuclear Repulsion | 2495.58923419 | Eh |
| Electronic Energy | -4084.16936721 | Eh |
| One Electron Energy | -7134.61744649 | Eh |
| Two Electron Energy | 3050.44807928 | Eh |
| Potential Energy | -3171.38010096 | Eh |
| Kinetic Energy | 1582.79996795 | Eh |
| Virial Ratio | 2.00365186 | |
| Dispersion correction | -0.024787784 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.81760 | 47.82211 | 0.00451 |
| y | 20.78560 | -20.64871 | 0.13689 |
| z | 4.11098 | -3.27913 | 0.83185 |
| μ [Debye] | 2.14285 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58013302 | Eh |
| Final Single Point Energy | -1588.6049208 | |
| CPCM Dielectric | -0.03848486 | Eh |
| Nuclear Repulsion | 2495.58923419 | Eh |
| Dispersion correction | -0.024787784 | Eh |
Report data
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