GENERAL INFO
| Title: | benthiavalicarb_CONF939_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399294 |
| 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 | 1.728970 |
| S1 | C15 | 1.753614 |
| F2 | C25 | 1.341619 |
| O3 | C11 | 1.220560 |
| O4 | C17 | 1.333296 |
| O4 | C20 | 1.442434 |
| O5 | C17 | 1.216703 |
| N6 | C17 | 1.346998 |
| N6 | H36 | 1.010112 |
| N6 | C10 | 1.438003 |
| N7 | C11 | 1.344795 |
| N7 | C12 | 1.449794 |
| N7 | H37 | 1.008732 |
| N8 | C15 | 1.279327 |
| N8 | C19 | 1.376348 |
| C9 | C14 | 1.523776 |
| C9 | C10 | 1.545107 |
| C9 | H28 | 1.095041 |
| C9 | C13 | 1.522806 |
| C10 | C11 | 1.524184 |
| C10 | H27 | 1.092328 |
| C12 | C16 | 1.522584 |
| C12 | C15 | 1.502773 |
| C12 | H29 | 1.093950 |
| C13 | H31 | 1.091290 |
| C13 | H30 | 1.091135 |
| C13 | H32 | 1.091426 |
| C14 | H35 | 1.092277 |
| C14 | H34 | 1.091366 |
| C14 | H33 | 1.091622 |
| C16 | H38 | 1.088327 |
| C16 | H39 | 1.089152 |
| C16 | H40 | 1.089876 |
| C18 | C21 | 1.389704 |
| C18 | C19 | 1.403292 |
| C19 | C22 | 1.393080 |
| C20 | H41 | 1.092621 |
| C20 | C24 | 1.513603 |
| C20 | C23 | 1.516008 |
| C21 | H42 | 1.082374 |
| C21 | C25 | 1.377107 |
| C22 | C26 | 1.380579 |
| C22 | H43 | 1.082018 |
| C23 | H46 | 1.091741 |
| C23 | H45 | 1.090790 |
| C23 | H44 | 1.089927 |
| C24 | H48 | 1.090390 |
| C24 | H47 | 1.090807 |
| C24 | H49 | 1.091742 |
| C25 | C26 | 1.391684 |
| C26 | H50 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.04197236Eh |
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 | -1588.57814306 | Eh |
| Nuclear Repulsion | 2552.18643130 | Eh |
| Electronic Energy | -4140.76457436 | Eh |
| One Electron Energy | -7249.04067955 | Eh |
| Two Electron Energy | 3108.27610519 | Eh |
| Potential Energy | -3171.37801510 | Eh |
| Kinetic Energy | 1582.79987204 | Eh |
| Virial Ratio | 2.00365066 | |
| Dispersion correction | -0.024887288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.06567 | 42.79777 | -1.26790 |
| y | 11.31884 | -12.39310 | -1.07425 |
| z | 8.60025 | -9.27883 | -0.67858 |
| μ [Debye] | 4.56255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57814306 | Eh |
| Final Single Point Energy | -1588.60303035 | |
| CPCM Dielectric | -0.04197236 | Eh |
| Nuclear Repulsion | 2552.1864313 | Eh |
| Dispersion correction | -0.024887288 | Eh |
Report data
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