GENERAL INFO
| Title: | benthiavalicarb_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399386 |
| 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 | 1.728765 |
| S1 | C15 | 1.752813 |
| F2 | C25 | 1.341106 |
| O3 | C11 | 1.222469 |
| O4 | C20 | 1.442289 |
| O4 | C17 | 1.333727 |
| O5 | C17 | 1.216361 |
| N6 | C10 | 1.444102 |
| N6 | H36 | 1.010055 |
| N6 | C17 | 1.346662 |
| N7 | H37 | 1.008974 |
| N7 | C12 | 1.439805 |
| N7 | C11 | 1.340525 |
| N8 | C19 | 1.375450 |
| N8 | C15 | 1.279963 |
| C9 | C14 | 1.523003 |
| C9 | H28 | 1.095665 |
| C9 | C10 | 1.535894 |
| C9 | C13 | 1.524425 |
| C10 | C11 | 1.525997 |
| C10 | H27 | 1.091418 |
| C12 | H29 | 1.092121 |
| C12 | C16 | 1.525148 |
| C12 | C15 | 1.507074 |
| C13 | H32 | 1.090807 |
| C13 | H30 | 1.090560 |
| C13 | H31 | 1.092709 |
| C14 | H33 | 1.091226 |
| C14 | H34 | 1.092519 |
| C14 | H35 | 1.090463 |
| C16 | H38 | 1.089330 |
| C16 | H40 | 1.090680 |
| C16 | H39 | 1.089467 |
| C18 | C19 | 1.402811 |
| C18 | C21 | 1.389149 |
| C19 | C22 | 1.393532 |
| C20 | C24 | 1.515711 |
| C20 | C23 | 1.513419 |
| C20 | H41 | 1.092378 |
| C21 | H42 | 1.082205 |
| C21 | C25 | 1.376568 |
| C22 | H43 | 1.082039 |
| C22 | C26 | 1.380182 |
| C23 | H45 | 1.090152 |
| C23 | H44 | 1.090724 |
| C23 | H46 | 1.091568 |
| C24 | H47 | 1.090728 |
| C24 | H49 | 1.090015 |
| C24 | H48 | 1.091575 |
| C25 | C26 | 1.391983 |
| C26 | H50 | 1.082107 |
Solvation input
| CPCM Dielectric | -0.03821281Eh |
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 | -1588.57900841 | Eh |
| Nuclear Repulsion | 2493.38816557 | Eh |
| Electronic Energy | -4081.96717398 | Eh |
| One Electron Energy | -7131.06139625 | Eh |
| Two Electron Energy | 3049.09422226 | Eh |
| Potential Energy | -3171.38892775 | Eh |
| Kinetic Energy | 1582.80991933 | Eh |
| Virial Ratio | 2.00364484 | |
| Dispersion correction | -0.024769341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.73969 | 45.34648 | -0.39321 |
| y | 30.95368 | -31.21838 | -0.26470 |
| z | 10.31492 | -9.48500 | 0.82992 |
| μ [Debye] | 2.42931 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57900841 | Eh |
| Final Single Point Energy | -1588.60377776 | |
| CPCM Dielectric | -0.03821281 | Eh |
| Nuclear Repulsion | 2493.38816557 | Eh |
| Dispersion correction | -0.024769341 | Eh |
Report data
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