GENERAL INFO
| Title: | benthiavalicarb_CONF410_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399350 |
| 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 | 1.729989 |
| S1 | C15 | 1.749931 |
| F2 | C25 | 1.340836 |
| O3 | C11 | 1.222549 |
| O4 | C17 | 1.334135 |
| O4 | C20 | 1.441644 |
| O5 | C17 | 1.216357 |
| N6 | C17 | 1.346147 |
| N6 | H36 | 1.009343 |
| N6 | C10 | 1.437665 |
| N7 | C11 | 1.339879 |
| N7 | H37 | 1.010280 |
| N7 | C12 | 1.443129 |
| N8 | C19 | 1.375013 |
| N8 | C15 | 1.280919 |
| C9 | C10 | 1.544937 |
| C9 | C14 | 1.523601 |
| C9 | C13 | 1.522671 |
| C9 | H28 | 1.094730 |
| C10 | C11 | 1.527322 |
| C10 | H27 | 1.092600 |
| C12 | C16 | 1.528997 |
| C12 | H29 | 1.093344 |
| C12 | C15 | 1.501131 |
| C13 | H32 | 1.091337 |
| C13 | H30 | 1.091163 |
| C13 | H31 | 1.090995 |
| C14 | H34 | 1.090924 |
| C14 | H35 | 1.091845 |
| C14 | H33 | 1.091286 |
| C16 | H39 | 1.090484 |
| C16 | H40 | 1.089510 |
| C16 | H38 | 1.090180 |
| C18 | C19 | 1.402444 |
| C18 | C21 | 1.389419 |
| C19 | C22 | 1.393010 |
| C20 | H41 | 1.092420 |
| C20 | C23 | 1.516304 |
| C20 | C24 | 1.513601 |
| C21 | H42 | 1.082061 |
| C21 | C25 | 1.377128 |
| C22 | H43 | 1.081848 |
| C22 | C26 | 1.379756 |
| C23 | H44 | 1.090121 |
| C23 | H45 | 1.090703 |
| C23 | H46 | 1.091606 |
| C24 | H47 | 1.090583 |
| C24 | H48 | 1.090110 |
| C24 | H49 | 1.091402 |
| C25 | C26 | 1.391723 |
| C26 | H50 | 1.081949 |
Solvation input
| CPCM Dielectric | -0.03462296Eh |
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 | -1588.57983377 | Eh |
| Nuclear Repulsion | 2463.73175788 | Eh |
| Electronic Energy | -4052.31159166 | Eh |
| One Electron Energy | -7071.10237676 | Eh |
| Two Electron Energy | 3018.79078510 | Eh |
| Potential Energy | -3171.38487977 | Eh |
| Kinetic Energy | 1582.80504599 | Eh |
| Virial Ratio | 2.00364845 | |
| Dispersion correction | -0.023862757 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.62567 | 50.33655 | 0.71087 |
| y | 27.71704 | -28.10693 | -0.38989 |
| z | 3.42775 | -3.57863 | -0.15088 |
| μ [Debye] | 2.09620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57983377 | Eh |
| Final Single Point Energy | -1588.60369653 | |
| CPCM Dielectric | -0.03462296 | Eh |
| Nuclear Repulsion | 2463.73175788 | Eh |
| Dispersion correction | -0.023862757 | Eh |
Report data
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