GENERAL INFO
| Title: | benthiavalicarb_CONF933_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399296 |
| 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 | 1.728960 |
| S1 | C15 | 1.754855 |
| F2 | C25 | 1.341909 |
| O3 | C11 | 1.220958 |
| O4 | C17 | 1.333714 |
| O4 | C20 | 1.442572 |
| O5 | C17 | 1.216368 |
| N6 | H36 | 1.009820 |
| N6 | C17 | 1.347046 |
| N6 | C10 | 1.439289 |
| N7 | C12 | 1.450172 |
| N7 | C11 | 1.344452 |
| N7 | H37 | 1.008755 |
| N8 | C15 | 1.279093 |
| N8 | C19 | 1.375915 |
| C9 | C14 | 1.523811 |
| C9 | H28 | 1.095209 |
| C9 | C13 | 1.523189 |
| C9 | C10 | 1.545525 |
| C10 | H27 | 1.092525 |
| C10 | C11 | 1.523839 |
| C12 | C16 | 1.522080 |
| C12 | C15 | 1.502638 |
| C12 | H29 | 1.093950 |
| C13 | H32 | 1.091163 |
| C13 | H31 | 1.091179 |
| C13 | H30 | 1.091604 |
| C14 | H35 | 1.092192 |
| C14 | H34 | 1.091250 |
| C14 | H33 | 1.090986 |
| C16 | H38 | 1.088506 |
| C16 | H39 | 1.089119 |
| C16 | H40 | 1.089736 |
| C18 | C21 | 1.389626 |
| C18 | C19 | 1.403544 |
| C19 | C22 | 1.393135 |
| C20 | C24 | 1.516016 |
| C20 | H41 | 1.092293 |
| C20 | C23 | 1.514038 |
| C21 | C25 | 1.377170 |
| C21 | H42 | 1.082360 |
| C22 | C26 | 1.380652 |
| C22 | H43 | 1.082076 |
| C23 | H44 | 1.091850 |
| C23 | H45 | 1.091157 |
| C23 | H46 | 1.090313 |
| C24 | H49 | 1.091565 |
| C24 | H47 | 1.090376 |
| C24 | H48 | 1.090805 |
| C25 | C26 | 1.391645 |
| C26 | H50 | 1.082112 |
Solvation input
| CPCM Dielectric | -0.04170416Eh |
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 | -1588.57815190 | Eh |
| Nuclear Repulsion | 2546.51765018 | Eh |
| Electronic Energy | -4135.09580208 | Eh |
| One Electron Energy | -7237.70573969 | Eh |
| Two Electron Energy | 3102.60993761 | Eh |
| Potential Energy | -3171.37304494 | Eh |
| Kinetic Energy | 1582.79489304 | Eh |
| Virial Ratio | 2.00365383 | |
| Dispersion correction | -0.024889200 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.01478 | 45.74726 | -1.26752 |
| y | 12.45928 | -13.47460 | -1.01531 |
| z | 9.49594 | -10.16953 | -0.67359 |
| μ [Debye] | 4.46894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5781519 | Eh |
| Final Single Point Energy | -1588.6030411 | |
| CPCM Dielectric | -0.04170416 | Eh |
| Nuclear Repulsion | 2546.51765018 | Eh |
| Dispersion correction | -0.024889200 | Eh |
Report data
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