GENERAL INFO
| Title: | benthiavalicarb_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399330 |
| 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 | C15 | 1.750801 |
| S1 | C18 | 1.727236 |
| F2 | C25 | 1.341698 |
| O3 | C11 | 1.219626 |
| O4 | C17 | 1.330037 |
| O4 | C20 | 1.444658 |
| O5 | C17 | 1.218244 |
| N6 | C17 | 1.348154 |
| N6 | C10 | 1.448721 |
| N6 | H36 | 1.010291 |
| N7 | C12 | 1.443881 |
| N7 | H37 | 1.011885 |
| N7 | C11 | 1.348477 |
| N8 | C15 | 1.280583 |
| N8 | C19 | 1.375447 |
| C9 | C10 | 1.529523 |
| C9 | H28 | 1.094829 |
| C9 | C13 | 1.525686 |
| C9 | C14 | 1.524273 |
| C10 | H27 | 1.092981 |
| C10 | C11 | 1.533343 |
| C12 | C16 | 1.523209 |
| C12 | C15 | 1.504735 |
| C12 | H29 | 1.092694 |
| C13 | H32 | 1.092638 |
| C13 | H30 | 1.090636 |
| C13 | H31 | 1.089984 |
| C14 | H34 | 1.092649 |
| C14 | H35 | 1.089941 |
| C14 | H33 | 1.091110 |
| C16 | H39 | 1.090687 |
| C16 | H40 | 1.088469 |
| C16 | H38 | 1.089883 |
| C18 | C21 | 1.389699 |
| C18 | C19 | 1.404076 |
| C19 | C22 | 1.394194 |
| C20 | C24 | 1.512879 |
| C20 | H41 | 1.092092 |
| C20 | C23 | 1.515959 |
| C21 | C25 | 1.375851 |
| C21 | H42 | 1.082053 |
| C22 | C26 | 1.380102 |
| C22 | H43 | 1.081806 |
| C23 | H44 | 1.091340 |
| C23 | H46 | 1.090613 |
| C23 | H45 | 1.090407 |
| C24 | H48 | 1.090068 |
| C24 | H49 | 1.091252 |
| C24 | H47 | 1.090523 |
| C25 | C26 | 1.392258 |
| C26 | H50 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03388321Eh |
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 | -1588.57864031 | Eh |
| Nuclear Repulsion | 2538.42293811 | Eh |
| Electronic Energy | -4127.00157842 | Eh |
| One Electron Energy | -7220.48547102 | Eh |
| Two Electron Energy | 3093.48389260 | Eh |
| Potential Energy | -3171.38472586 | Eh |
| Kinetic Energy | 1582.80608556 | Eh |
| Virial Ratio | 2.00364704 | |
| Dispersion correction | -0.025039579 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.07917 | 41.97341 | -1.10575 |
| y | 22.50058 | -21.06346 | 1.43712 |
| z | 11.57863 | -11.27868 | 0.29995 |
| μ [Debye] | 4.67164 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57864031 | Eh |
| Final Single Point Energy | -1588.60367989 | |
| CPCM Dielectric | -0.03388321 | Eh |
| Nuclear Repulsion | 2538.42293811 | Eh |
| Dispersion correction | -0.025039579 | Eh |
Report data
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