GENERAL INFO
| Title: | benthiavalicarb_CONF724_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399313 |
| 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 | 1.728793 |
| S1 | C15 | 1.751445 |
| F2 | C25 | 1.342250 |
| O3 | C11 | 1.220583 |
| O4 | C20 | 1.443546 |
| O4 | C17 | 1.331100 |
| O5 | C17 | 1.213360 |
| N6 | H36 | 1.010403 |
| N6 | C17 | 1.354754 |
| N6 | C10 | 1.441398 |
| N7 | H37 | 1.009609 |
| N7 | C12 | 1.442920 |
| N7 | C11 | 1.346060 |
| N8 | C19 | 1.374241 |
| N8 | C15 | 1.280717 |
| C9 | C10 | 1.537360 |
| C9 | H28 | 1.092215 |
| C9 | C13 | 1.523482 |
| C9 | C14 | 1.524791 |
| C10 | C11 | 1.528866 |
| C10 | H27 | 1.094253 |
| C12 | C16 | 1.522351 |
| C12 | H29 | 1.092650 |
| C12 | C15 | 1.505114 |
| C13 | H31 | 1.091078 |
| C13 | H30 | 1.092345 |
| C13 | H32 | 1.091619 |
| C14 | H33 | 1.091560 |
| C14 | H35 | 1.092894 |
| C14 | H34 | 1.090950 |
| C16 | H39 | 1.090990 |
| C16 | H38 | 1.089504 |
| C16 | H40 | 1.088323 |
| C18 | C21 | 1.390030 |
| C18 | C19 | 1.404303 |
| C19 | C22 | 1.394209 |
| C20 | C23 | 1.513436 |
| C20 | C24 | 1.515932 |
| C20 | H41 | 1.092614 |
| C21 | C25 | 1.376377 |
| C21 | H42 | 1.082197 |
| C22 | C26 | 1.380091 |
| C22 | H43 | 1.082072 |
| C23 | H46 | 1.091470 |
| C23 | H45 | 1.089934 |
| C23 | H44 | 1.090863 |
| C24 | H47 | 1.090699 |
| C24 | H49 | 1.090163 |
| C24 | H48 | 1.091619 |
| C25 | C26 | 1.392263 |
| C26 | H50 | 1.082159 |
Solvation input
| CPCM Dielectric | -0.03939087Eh |
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 | -1588.58025293 | Eh |
| Nuclear Repulsion | 2545.49682715 | Eh |
| Electronic Energy | -4134.07708008 | Eh |
| One Electron Energy | -7234.36865744 | Eh |
| Two Electron Energy | 3100.29157736 | Eh |
| Potential Energy | -3171.37889695 | Eh |
| Kinetic Energy | 1582.79864402 | Eh |
| Virial Ratio | 2.00365278 | |
| Dispersion correction | -0.024680273 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.93242 | 46.69840 | -1.23402 |
| y | 16.83900 | -15.48894 | 1.35006 |
| z | 12.87124 | -10.54909 | 2.32215 |
| μ [Debye] | 7.51352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58025293 | Eh |
| Final Single Point Energy | -1588.6049332 | |
| CPCM Dielectric | -0.03939087 | Eh |
| Nuclear Repulsion | 2545.49682715 | Eh |
| Dispersion correction | -0.024680273 | Eh |
Report data
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