GENERAL INFO
| Title: | benthiavalicarb_CONF936_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399295 |
| 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 | 1.729330 |
| S1 | C15 | 1.754141 |
| F2 | C25 | 1.342040 |
| O3 | C11 | 1.220715 |
| O4 | C17 | 1.333753 |
| O4 | C20 | 1.442300 |
| O5 | C17 | 1.216531 |
| N6 | C17 | 1.346841 |
| N6 | H36 | 1.009491 |
| N6 | C10 | 1.438544 |
| N7 | C11 | 1.344499 |
| N7 | C12 | 1.450371 |
| N7 | H37 | 1.008701 |
| N8 | C15 | 1.279182 |
| N8 | C19 | 1.375795 |
| C9 | C14 | 1.523702 |
| C9 | H28 | 1.095058 |
| C9 | C13 | 1.523178 |
| C9 | C10 | 1.545280 |
| C10 | C11 | 1.524398 |
| C10 | H27 | 1.092366 |
| C12 | C16 | 1.522089 |
| C12 | C15 | 1.502371 |
| C12 | H29 | 1.093813 |
| C13 | H31 | 1.091195 |
| C13 | H30 | 1.091150 |
| C13 | H32 | 1.091572 |
| C14 | H35 | 1.091994 |
| C14 | H34 | 1.091017 |
| C14 | H33 | 1.090848 |
| C16 | H38 | 1.088206 |
| C16 | H39 | 1.088760 |
| C16 | H40 | 1.089648 |
| C18 | C21 | 1.389738 |
| C18 | C19 | 1.403578 |
| C19 | C22 | 1.393112 |
| C20 | H41 | 1.092694 |
| C20 | C24 | 1.513479 |
| C20 | C23 | 1.515904 |
| C21 | H42 | 1.082316 |
| C21 | C25 | 1.377239 |
| C22 | C26 | 1.380616 |
| C22 | H43 | 1.082033 |
| C23 | H44 | 1.091648 |
| C23 | H46 | 1.090767 |
| C23 | H45 | 1.089952 |
| C24 | H49 | 1.091568 |
| C24 | H48 | 1.090231 |
| C24 | H47 | 1.090807 |
| C25 | C26 | 1.391436 |
| C26 | H50 | 1.082099 |
Solvation input
| CPCM Dielectric | -0.04173844Eh |
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 | -1588.57808206 | Eh |
| Nuclear Repulsion | 2550.94855163 | Eh |
| Electronic Energy | -4139.52663369 | Eh |
| One Electron Energy | -7246.55440389 | Eh |
| Two Electron Energy | 3107.02777019 | Eh |
| Potential Energy | -3171.38089804 | Eh |
| Kinetic Energy | 1582.80281598 | Eh |
| Virial Ratio | 2.00364876 | |
| Dispersion correction | -0.024861830 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.13999 | 42.94380 | -1.19619 |
| y | 11.29124 | -12.30095 | -1.00972 |
| z | 8.60909 | -9.33625 | -0.72716 |
| μ [Debye] | 4.38721 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57808206 | Eh |
| Final Single Point Energy | -1588.60294389 | |
| CPCM Dielectric | -0.04173844 | Eh |
| Nuclear Repulsion | 2550.94855163 | Eh |
| Dispersion correction | -0.024861830 | Eh |
Report data
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