GENERAL INFO
| Title: | benthiavalicarb_CONF621_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399334 |
| 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 | 1.728304 |
| S1 | C15 | 1.754748 |
| F2 | C25 | 1.340991 |
| O3 | C11 | 1.223617 |
| O4 | C17 | 1.333827 |
| O4 | C20 | 1.442455 |
| O5 | C17 | 1.215894 |
| N6 | C17 | 1.347373 |
| N6 | H36 | 1.009831 |
| N6 | C10 | 1.443525 |
| N7 | H37 | 1.009796 |
| N7 | C12 | 1.450469 |
| N7 | C11 | 1.340179 |
| N8 | C19 | 1.374820 |
| N8 | C15 | 1.280620 |
| C9 | C13 | 1.524595 |
| C9 | C10 | 1.534780 |
| C9 | H28 | 1.095862 |
| C9 | C14 | 1.523168 |
| C10 | H27 | 1.091534 |
| C10 | C11 | 1.526615 |
| C12 | C16 | 1.517982 |
| C12 | C15 | 1.505139 |
| C12 | H29 | 1.092161 |
| C13 | H30 | 1.090668 |
| C13 | H32 | 1.092594 |
| C13 | H31 | 1.091193 |
| C14 | H33 | 1.092671 |
| C14 | H35 | 1.091073 |
| C14 | H34 | 1.090339 |
| C16 | H39 | 1.088478 |
| C16 | H38 | 1.089825 |
| C16 | H40 | 1.089424 |
| C18 | C21 | 1.389463 |
| C18 | C19 | 1.403151 |
| C19 | C22 | 1.393649 |
| C20 | C23 | 1.515945 |
| C20 | C24 | 1.513811 |
| C20 | H41 | 1.092447 |
| C21 | C25 | 1.376428 |
| C21 | H42 | 1.082095 |
| C22 | C26 | 1.379912 |
| C22 | H43 | 1.082044 |
| C23 | H45 | 1.090053 |
| C23 | H46 | 1.090727 |
| C23 | H44 | 1.091647 |
| C24 | H49 | 1.090133 |
| C24 | H48 | 1.090718 |
| C24 | H47 | 1.091527 |
| C25 | C26 | 1.392143 |
| C26 | H50 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.03673404Eh |
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 | -1588.57880051 | Eh |
| Nuclear Repulsion | 2507.41016833 | Eh |
| Electronic Energy | -4095.98896884 | Eh |
| One Electron Energy | -7158.75307187 | Eh |
| Two Electron Energy | 3062.76410303 | Eh |
| Potential Energy | -3171.38524360 | Eh |
| Kinetic Energy | 1582.80644310 | Eh |
| Virial Ratio | 2.00364691 | |
| Dispersion correction | -0.024383163 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.91355 | 42.46734 | -0.44621 |
| y | 27.77041 | -27.07753 | 0.69288 |
| z | 10.68084 | -10.34406 | 0.33678 |
| μ [Debye] | 2.26293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57880051 | Eh |
| Final Single Point Energy | -1588.60318367 | |
| CPCM Dielectric | -0.03673404 | Eh |
| Nuclear Repulsion | 2507.41016833 | Eh |
| Dispersion correction | -0.024383163 | Eh |
Report data
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