GENERAL INFO
| Title: | benthiavalicarb_CONF457_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399347 |
| 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 | 1.729368 |
| S1 | C15 | 1.748615 |
| F2 | C25 | 1.341041 |
| O3 | C11 | 1.223340 |
| O4 | C20 | 1.443457 |
| O4 | C17 | 1.331342 |
| O5 | C17 | 1.214248 |
| N6 | H36 | 1.009783 |
| N6 | C17 | 1.352150 |
| N6 | C10 | 1.440626 |
| N7 | C11 | 1.338956 |
| N7 | C12 | 1.440882 |
| N7 | H37 | 1.009656 |
| N8 | C19 | 1.375182 |
| N8 | C15 | 1.281513 |
| C9 | C10 | 1.537773 |
| C9 | H28 | 1.092126 |
| C9 | C14 | 1.524599 |
| C9 | C13 | 1.523626 |
| C10 | H27 | 1.093746 |
| C10 | C11 | 1.532202 |
| C12 | C16 | 1.528131 |
| C12 | C15 | 1.505608 |
| C12 | H29 | 1.091337 |
| C13 | H30 | 1.091153 |
| C13 | H31 | 1.091518 |
| C13 | H32 | 1.091477 |
| C14 | H35 | 1.092329 |
| C14 | H34 | 1.090807 |
| C14 | H33 | 1.091433 |
| C16 | H40 | 1.090465 |
| C16 | H38 | 1.090198 |
| C16 | H39 | 1.089742 |
| C18 | C19 | 1.403088 |
| C18 | C21 | 1.389663 |
| C19 | C22 | 1.393839 |
| C20 | C23 | 1.516094 |
| C20 | C24 | 1.513369 |
| C20 | H41 | 1.092551 |
| C21 | H42 | 1.082127 |
| C21 | C25 | 1.376762 |
| C22 | C26 | 1.379656 |
| C22 | H43 | 1.082088 |
| C23 | H44 | 1.089861 |
| C23 | H46 | 1.091536 |
| C23 | H45 | 1.090629 |
| C24 | H49 | 1.091495 |
| C24 | H47 | 1.090508 |
| C24 | H48 | 1.090192 |
| C25 | C26 | 1.392227 |
| C26 | H50 | 1.081948 |
Solvation input
| CPCM Dielectric | -0.03849232Eh |
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 | -1588.57916264 | Eh |
| Nuclear Repulsion | 2571.25299979 | Eh |
| Electronic Energy | -4159.83216243 | Eh |
| One Electron Energy | -7286.10570522 | Eh |
| Two Electron Energy | 3126.27354279 | Eh |
| Potential Energy | -3171.37103195 | Eh |
| Kinetic Energy | 1582.79186931 | Eh |
| Virial Ratio | 2.00365638 | |
| Dispersion correction | -0.025555947 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.79179 | 42.81200 | 0.02021 |
| y | 17.27504 | -16.69501 | 0.58003 |
| z | 13.66516 | -11.17702 | 2.48814 |
| μ [Debye] | 6.49413 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57916264 | Eh |
| Final Single Point Energy | -1588.60471859 | |
| CPCM Dielectric | -0.03849232 | Eh |
| Nuclear Repulsion | 2571.25299979 | Eh |
| Dispersion correction | -0.025555947 | Eh |
Report data
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