GENERAL INFO
| Title: | benthiavalicarb_CONF309_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399364 |
| 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 | 1.751844 |
| S1 | C18 | 1.729528 |
| F2 | C25 | 1.341227 |
| O3 | C11 | 1.221695 |
| O4 | C17 | 1.334315 |
| O4 | C20 | 1.441579 |
| O5 | C17 | 1.216445 |
| N6 | C17 | 1.345678 |
| N6 | C10 | 1.438285 |
| N6 | H36 | 1.009246 |
| N7 | C12 | 1.440998 |
| N7 | C11 | 1.343163 |
| N7 | H37 | 1.009676 |
| N8 | C15 | 1.280233 |
| N8 | C19 | 1.374588 |
| C9 | C13 | 1.523707 |
| C9 | C10 | 1.547091 |
| C9 | C14 | 1.523791 |
| C9 | H28 | 1.095207 |
| C10 | H27 | 1.092530 |
| C10 | C11 | 1.525261 |
| C12 | C15 | 1.508135 |
| C12 | H29 | 1.093142 |
| C12 | C16 | 1.524571 |
| C13 | H31 | 1.091273 |
| C13 | H30 | 1.091784 |
| C13 | H32 | 1.091209 |
| C14 | H35 | 1.091995 |
| C14 | H34 | 1.091181 |
| C14 | H33 | 1.090156 |
| C16 | H39 | 1.089008 |
| C16 | H38 | 1.090934 |
| C16 | H40 | 1.089925 |
| C18 | C19 | 1.403190 |
| C18 | C21 | 1.389354 |
| C19 | C22 | 1.393694 |
| C20 | C24 | 1.515597 |
| C20 | C23 | 1.513691 |
| C20 | H41 | 1.092339 |
| C21 | C25 | 1.376996 |
| C21 | H42 | 1.082186 |
| C22 | C26 | 1.379998 |
| C22 | H43 | 1.082209 |
| C23 | H45 | 1.090761 |
| C23 | H46 | 1.090101 |
| C23 | H44 | 1.091585 |
| C24 | H47 | 1.090380 |
| C24 | H48 | 1.090704 |
| C24 | H49 | 1.091681 |
| C25 | C26 | 1.391931 |
| C26 | H50 | 1.082164 |
Solvation input
| CPCM Dielectric | -0.03873443Eh |
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 | -1588.57981066 | Eh |
| Nuclear Repulsion | 2524.86425260 | Eh |
| Electronic Energy | -4113.44406326 | Eh |
| One Electron Energy | -7194.25261373 | Eh |
| Two Electron Energy | 3080.80855047 | Eh |
| Potential Energy | -3171.37241147 | Eh |
| Kinetic Energy | 1582.79260080 | Eh |
| Virial Ratio | 2.00365633 | |
| Dispersion correction | -0.025623921 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.35052 | 43.26008 | -0.09044 |
| y | 22.52999 | -23.75011 | -1.22013 |
| z | 13.06296 | -12.87984 | 0.18312 |
| μ [Debye] | 3.14446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57981066 | Eh |
| Final Single Point Energy | -1588.60543458 | |
| CPCM Dielectric | -0.03873443 | Eh |
| Nuclear Repulsion | 2524.8642526 | Eh |
| Dispersion correction | -0.025623921 | Eh |
Report data
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