GENERAL INFO
| Title: | benthiavalicarb_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399392 |
| 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 | 1.728462 |
| S1 | C15 | 1.753811 |
| F2 | C25 | 1.342033 |
| O3 | C11 | 1.221370 |
| O4 | C20 | 1.444034 |
| O4 | C17 | 1.331264 |
| O5 | C17 | 1.216550 |
| N6 | H36 | 1.010127 |
| N6 | C17 | 1.348709 |
| N6 | C10 | 1.447424 |
| N7 | C11 | 1.343640 |
| N7 | H37 | 1.007927 |
| N7 | C12 | 1.449517 |
| N8 | C15 | 1.279384 |
| N8 | C19 | 1.376343 |
| C9 | C10 | 1.529917 |
| C9 | H28 | 1.095185 |
| C9 | C13 | 1.525170 |
| C9 | C14 | 1.524162 |
| C10 | C11 | 1.529915 |
| C10 | H27 | 1.092740 |
| C12 | H29 | 1.093860 |
| C12 | C16 | 1.521741 |
| C12 | C15 | 1.502997 |
| C13 | H30 | 1.090831 |
| C13 | H31 | 1.090801 |
| C13 | H32 | 1.092546 |
| C14 | H34 | 1.091129 |
| C14 | H33 | 1.089959 |
| C14 | H35 | 1.092645 |
| C16 | H40 | 1.088064 |
| C16 | H38 | 1.088807 |
| C16 | H39 | 1.089733 |
| C18 | C21 | 1.389447 |
| C18 | C19 | 1.403662 |
| C19 | C22 | 1.393248 |
| C20 | C24 | 1.513620 |
| C20 | H41 | 1.092388 |
| C20 | C23 | 1.515477 |
| C21 | C25 | 1.377196 |
| C21 | H42 | 1.082303 |
| C22 | H43 | 1.082063 |
| C22 | C26 | 1.380878 |
| C23 | H45 | 1.090806 |
| C23 | H44 | 1.089852 |
| C23 | H46 | 1.091670 |
| C24 | H47 | 1.090763 |
| C24 | H48 | 1.090106 |
| C24 | H49 | 1.091472 |
| C25 | C26 | 1.391631 |
| C26 | H50 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03867319Eh |
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 | -1588.57725057 | Eh |
| Nuclear Repulsion | 2645.58455760 | Eh |
| Electronic Energy | -4234.16180817 | Eh |
| One Electron Energy | -7435.86118995 | Eh |
| Two Electron Energy | 3201.69938179 | Eh |
| Potential Energy | -3171.38204261 | Eh |
| Kinetic Energy | 1582.80479204 | Eh |
| Virial Ratio | 2.00364698 | |
| Dispersion correction | -0.026736602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.04184 | 35.84498 | -1.19686 |
| y | 5.77533 | -4.96692 | 0.80840 |
| z | -0.15994 | -0.63671 | -0.79665 |
| μ [Debye] | 4.19253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57725057 | Eh |
| Final Single Point Energy | -1588.60398717 | |
| CPCM Dielectric | -0.03867319 | Eh |
| Nuclear Repulsion | 2645.5845576 | Eh |
| Dispersion correction | -0.026736602 | Eh |
Report data
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