GENERAL INFO
| Title: | benthiavalicarb_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399307 |
| 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 | 1.729364 |
| S1 | C15 | 1.754333 |
| F2 | C25 | 1.341649 |
| O3 | C11 | 1.220142 |
| O4 | C17 | 1.331018 |
| O4 | C20 | 1.443794 |
| O5 | C17 | 1.216790 |
| N6 | C17 | 1.348462 |
| N6 | C10 | 1.447695 |
| N6 | H36 | 1.010231 |
| N7 | C12 | 1.447471 |
| N7 | H37 | 1.011654 |
| N7 | C11 | 1.348825 |
| N8 | C15 | 1.280103 |
| N8 | C19 | 1.374422 |
| C9 | C10 | 1.529593 |
| C9 | H28 | 1.095238 |
| C9 | C13 | 1.525134 |
| C9 | C14 | 1.523998 |
| C10 | H27 | 1.092640 |
| C10 | C11 | 1.530633 |
| C12 | C16 | 1.522339 |
| C12 | C15 | 1.500064 |
| C12 | H29 | 1.093733 |
| C13 | H30 | 1.092477 |
| C13 | H32 | 1.090833 |
| C13 | H31 | 1.090696 |
| C14 | H34 | 1.089964 |
| C14 | H35 | 1.091022 |
| C14 | H33 | 1.092656 |
| C16 | H38 | 1.090274 |
| C16 | H39 | 1.088450 |
| C16 | H40 | 1.089721 |
| C18 | C21 | 1.390055 |
| C18 | C19 | 1.403790 |
| C19 | C22 | 1.393805 |
| C20 | C23 | 1.513117 |
| C20 | C24 | 1.515463 |
| C20 | H41 | 1.092353 |
| C21 | C25 | 1.376773 |
| C21 | H42 | 1.082262 |
| C22 | C26 | 1.379827 |
| C22 | H43 | 1.081975 |
| C23 | H45 | 1.090646 |
| C23 | H44 | 1.091463 |
| C23 | H46 | 1.090144 |
| C24 | H48 | 1.090724 |
| C24 | H47 | 1.090237 |
| C24 | H49 | 1.091548 |
| C25 | C26 | 1.391900 |
| C26 | H50 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03367209Eh |
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 | -1588.57879877 | Eh |
| Nuclear Repulsion | 2511.61007806 | Eh |
| Electronic Energy | -4100.18887684 | Eh |
| One Electron Energy | -7166.89045210 | Eh |
| Two Electron Energy | 3066.70157526 | Eh |
| Potential Energy | -3171.37847684 | Eh |
| Kinetic Energy | 1582.79967806 | Eh |
| Virial Ratio | 2.00365120 | |
| Dispersion correction | -0.024335685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.40345 | 44.56190 | -0.84155 |
| y | 24.70537 | -23.52333 | 1.18204 |
| z | 9.79778 | -9.84137 | -0.04360 |
| μ [Debye] | 3.68983 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57879877 | Eh |
| Final Single Point Energy | -1588.60313446 | |
| CPCM Dielectric | -0.03367209 | Eh |
| Nuclear Repulsion | 2511.61007806 | Eh |
| Dispersion correction | -0.024335685 | Eh |
Report data
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