GENERAL INFO
| Title: | benthiavalicarb_CONF344_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399360 |
| 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 | 1.727593 |
| S1 | C15 | 1.750054 |
| F2 | C25 | 1.341237 |
| O3 | C11 | 1.219526 |
| O4 | C20 | 1.442077 |
| O4 | C17 | 1.333427 |
| O5 | C17 | 1.216394 |
| N6 | H36 | 1.009452 |
| N6 | C17 | 1.346055 |
| N6 | C10 | 1.436997 |
| N7 | H37 | 1.011472 |
| N7 | C12 | 1.444917 |
| N7 | C11 | 1.348543 |
| N8 | C19 | 1.374969 |
| N8 | C15 | 1.280536 |
| C9 | C13 | 1.523021 |
| C9 | C10 | 1.545331 |
| C9 | H28 | 1.094875 |
| C9 | C14 | 1.523523 |
| C10 | H27 | 1.092604 |
| C10 | C11 | 1.526315 |
| C12 | C15 | 1.504939 |
| C12 | C16 | 1.522432 |
| C12 | H29 | 1.092562 |
| C13 | H32 | 1.091166 |
| C13 | H30 | 1.091535 |
| C13 | H31 | 1.091192 |
| C14 | H33 | 1.090878 |
| C14 | H34 | 1.090909 |
| C14 | H35 | 1.091935 |
| C16 | H39 | 1.090857 |
| C16 | H40 | 1.088432 |
| C16 | H38 | 1.089527 |
| C18 | C21 | 1.389689 |
| C18 | C19 | 1.403827 |
| C19 | C22 | 1.393983 |
| C20 | H41 | 1.092700 |
| C20 | C24 | 1.513721 |
| C20 | C23 | 1.516060 |
| C21 | C25 | 1.376127 |
| C21 | H42 | 1.082267 |
| C22 | C26 | 1.379891 |
| C22 | H43 | 1.081872 |
| C23 | H45 | 1.089827 |
| C23 | H46 | 1.090729 |
| C23 | H44 | 1.091563 |
| C24 | H47 | 1.090692 |
| C24 | H48 | 1.090221 |
| C24 | H49 | 1.091468 |
| C25 | C26 | 1.392166 |
| C26 | H50 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.03840012Eh |
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 | -1588.57977773 | Eh |
| Nuclear Repulsion | 2502.39505645 | Eh |
| Electronic Energy | -4090.97483419 | Eh |
| One Electron Energy | -7148.25235464 | Eh |
| Two Electron Energy | 3057.27752045 | Eh |
| Potential Energy | -3171.38800305 | Eh |
| Kinetic Energy | 1582.80822532 | Eh |
| Virial Ratio | 2.00364640 | |
| Dispersion correction | -0.024763162 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.83694 | 47.80135 | -0.03560 |
| y | 17.21452 | -17.25657 | -0.04205 |
| z | 2.29133 | -1.49321 | 0.79811 |
| μ [Debye] | 2.03347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57977773 | Eh |
| Final Single Point Energy | -1588.6045409 | |
| CPCM Dielectric | -0.03840012 | Eh |
| Nuclear Repulsion | 2502.39505645 | Eh |
| Dispersion correction | -0.024763162 | Eh |
Report data
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