GENERAL INFO
| Title: | benthiavalicarb_CONF299_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399365 |
| 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 | 1.729179 |
| S1 | C15 | 1.751377 |
| F2 | C25 | 1.340857 |
| O3 | C11 | 1.221918 |
| O4 | C17 | 1.334552 |
| O4 | C20 | 1.441529 |
| O5 | C17 | 1.216021 |
| N6 | C17 | 1.346616 |
| N6 | C10 | 1.437871 |
| N6 | H36 | 1.008522 |
| N7 | C11 | 1.342467 |
| N7 | H37 | 1.009597 |
| N7 | C12 | 1.439290 |
| N8 | C19 | 1.374757 |
| N8 | C15 | 1.281159 |
| C9 | C14 | 1.523866 |
| C9 | H28 | 1.094978 |
| C9 | C13 | 1.522709 |
| C9 | C10 | 1.545563 |
| C10 | C11 | 1.525260 |
| C10 | H27 | 1.092155 |
| C12 | C16 | 1.527499 |
| C12 | C15 | 1.505744 |
| C12 | H29 | 1.091357 |
| C13 | H32 | 1.091742 |
| C13 | H31 | 1.091403 |
| C13 | H30 | 1.091129 |
| C14 | H34 | 1.090684 |
| C14 | H33 | 1.090788 |
| C14 | H35 | 1.092249 |
| C16 | H38 | 1.089975 |
| C16 | H40 | 1.090741 |
| C16 | H39 | 1.089456 |
| C18 | C19 | 1.403040 |
| C18 | C21 | 1.389158 |
| C19 | C22 | 1.393399 |
| C20 | H41 | 1.092719 |
| C20 | C24 | 1.514057 |
| C20 | C23 | 1.516826 |
| C21 | H42 | 1.082313 |
| C21 | C25 | 1.376864 |
| C22 | H43 | 1.082106 |
| C22 | C26 | 1.380077 |
| C23 | H46 | 1.091740 |
| C23 | H44 | 1.089889 |
| C23 | H45 | 1.090675 |
| C24 | H48 | 1.090821 |
| C24 | H49 | 1.089889 |
| C24 | H47 | 1.091486 |
| C25 | C26 | 1.391743 |
| C26 | H50 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03583411Eh |
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 | -1588.57883224 | Eh |
| Nuclear Repulsion | 2481.95932678 | Eh |
| Electronic Energy | -4070.53815902 | Eh |
| One Electron Energy | -7107.71464299 | Eh |
| Two Electron Energy | 3037.17648398 | Eh |
| Potential Energy | -3171.38272662 | Eh |
| Kinetic Energy | 1582.80389438 | Eh |
| Virial Ratio | 2.00364855 | |
| Dispersion correction | -0.024182644 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.66467 | 47.20572 | 0.54105 |
| y | 26.29632 | -26.85480 | -0.55848 |
| z | 8.20782 | -7.86436 | 0.34346 |
| μ [Debye] | 2.16068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57883224 | Eh |
| Final Single Point Energy | -1588.60301488 | |
| CPCM Dielectric | -0.03583411 | Eh |
| Nuclear Repulsion | 2481.95932678 | Eh |
| Dispersion correction | -0.024182644 | Eh |
Report data
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