GENERAL INFO
| Title: | benthiavalicarb_CONF699_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399321 |
| 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 | 1.726495 |
| S1 | C15 | 1.748855 |
| F2 | C25 | 1.341762 |
| O3 | C11 | 1.221304 |
| O4 | C20 | 1.445040 |
| O4 | C17 | 1.331310 |
| O5 | C17 | 1.213707 |
| N6 | C17 | 1.351722 |
| N6 | H36 | 1.009112 |
| N6 | C10 | 1.441617 |
| N7 | H37 | 1.009726 |
| N7 | C11 | 1.344288 |
| N7 | C12 | 1.444747 |
| N8 | C15 | 1.281157 |
| N8 | C19 | 1.375644 |
| C9 | C13 | 1.524335 |
| C9 | C10 | 1.540642 |
| C9 | H28 | 1.093389 |
| C9 | C14 | 1.525547 |
| C10 | C11 | 1.526244 |
| C10 | H27 | 1.093721 |
| C12 | C15 | 1.503868 |
| C12 | C16 | 1.523855 |
| C12 | H29 | 1.092435 |
| C13 | H31 | 1.091580 |
| C13 | H32 | 1.092156 |
| C13 | H30 | 1.091149 |
| C14 | H35 | 1.091406 |
| C14 | H34 | 1.091202 |
| C14 | H33 | 1.093175 |
| C16 | H40 | 1.090359 |
| C16 | H38 | 1.091363 |
| C16 | H39 | 1.088678 |
| C18 | C21 | 1.389603 |
| C18 | C19 | 1.404350 |
| C19 | C22 | 1.394243 |
| C20 | C24 | 1.513485 |
| C20 | H41 | 1.093096 |
| C20 | C23 | 1.515840 |
| C21 | C25 | 1.375773 |
| C21 | H42 | 1.082389 |
| C22 | H43 | 1.082120 |
| C22 | C26 | 1.380674 |
| C23 | H45 | 1.090107 |
| C23 | H44 | 1.092033 |
| C23 | H46 | 1.091043 |
| C24 | H49 | 1.092056 |
| C24 | H48 | 1.090321 |
| C24 | H47 | 1.091227 |
| C25 | C26 | 1.392204 |
| C26 | H50 | 1.082160 |
Solvation input
| CPCM Dielectric | -0.04471066Eh |
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 | -1588.57926313 | Eh |
| Nuclear Repulsion | 2617.42928542 | Eh |
| Electronic Energy | -4206.00854855 | Eh |
| One Electron Energy | -7379.08596540 | Eh |
| Two Electron Energy | 3173.07741685 | Eh |
| Potential Energy | -3171.37781519 | Eh |
| Kinetic Energy | 1582.79855206 | Eh |
| Virial Ratio | 2.00365221 | |
| Dispersion correction | -0.026248831 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.33703 | 40.12505 | -2.21198 |
| y | 11.37172 | -10.02532 | 1.34640 |
| z | 13.72038 | -10.90133 | 2.81905 |
| μ [Debye] | 9.72971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57926313 | Eh |
| Final Single Point Energy | -1588.60551196 | |
| CPCM Dielectric | -0.04471066 | Eh |
| Nuclear Repulsion | 2617.42928542 | Eh |
| Dispersion correction | -0.026248831 | Eh |
Report data
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