GENERAL INFO
| Title: | benthiavalicarb_CONF770_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399303 |
| 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 | 1.727484 |
| S1 | C15 | 1.749029 |
| F2 | C25 | 1.341872 |
| O3 | C11 | 1.220428 |
| O4 | C17 | 1.331018 |
| O4 | C20 | 1.443587 |
| O5 | C17 | 1.214098 |
| N6 | C10 | 1.440315 |
| N6 | H36 | 1.009238 |
| N6 | C17 | 1.351142 |
| N7 | C11 | 1.346533 |
| N7 | H37 | 1.010035 |
| N7 | C12 | 1.443194 |
| N8 | C15 | 1.281163 |
| N8 | C19 | 1.374683 |
| C9 | C10 | 1.540298 |
| C9 | C14 | 1.525769 |
| C9 | H28 | 1.093391 |
| C9 | C13 | 1.524669 |
| C10 | H27 | 1.092966 |
| C10 | C11 | 1.528372 |
| C12 | C16 | 1.524553 |
| C12 | C15 | 1.504270 |
| C12 | H29 | 1.091965 |
| C13 | H30 | 1.091763 |
| C13 | H32 | 1.091320 |
| C13 | H31 | 1.090801 |
| C14 | H34 | 1.090430 |
| C14 | H33 | 1.092811 |
| C14 | H35 | 1.090859 |
| C16 | H38 | 1.091331 |
| C16 | H39 | 1.088419 |
| C16 | H40 | 1.090005 |
| C18 | C21 | 1.389941 |
| C18 | C19 | 1.404298 |
| C19 | C22 | 1.394168 |
| C20 | C23 | 1.513051 |
| C20 | H41 | 1.091186 |
| C20 | C24 | 1.514875 |
| C21 | C25 | 1.375977 |
| C21 | H42 | 1.082271 |
| C22 | H43 | 1.082013 |
| C22 | C26 | 1.380173 |
| C23 | H45 | 1.091510 |
| C23 | H46 | 1.091047 |
| C23 | H44 | 1.090314 |
| C24 | H49 | 1.091589 |
| C24 | H47 | 1.091089 |
| C24 | H48 | 1.090564 |
| C25 | C26 | 1.392351 |
| C26 | H50 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.04474797Eh |
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 | -1588.57864712 | Eh |
| Nuclear Repulsion | 2618.14291438 | Eh |
| Electronic Energy | -4206.72156149 | Eh |
| One Electron Energy | -7380.11352945 | Eh |
| Two Electron Energy | 3173.39196796 | Eh |
| Potential Energy | -3171.38812201 | Eh |
| Kinetic Energy | 1582.80947490 | Eh |
| Virial Ratio | 2.00364489 | |
| Dispersion correction | -0.026207657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.25161 | 40.42479 | -1.82682 |
| y | 10.93917 | -9.70828 | 1.23089 |
| z | 13.02991 | -10.03900 | 2.99091 |
| μ [Debye] | 9.44164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57864712 | Eh |
| Final Single Point Energy | -1588.60485478 | |
| CPCM Dielectric | -0.04474797 | Eh |
| Nuclear Repulsion | 2618.14291438 | Eh |
| Dispersion correction | -0.026207657 | Eh |
Report data
This HTML file
