GENERAL INFO
| Title: | benthiavalicarb_CONF611_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399335 |
| 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 | 1.728665 |
| S1 | C15 | 1.750581 |
| F2 | C25 | 1.341671 |
| O3 | C11 | 1.221205 |
| O4 | C20 | 1.441763 |
| O4 | C17 | 1.334427 |
| O5 | C17 | 1.217187 |
| N6 | H36 | 1.009960 |
| N6 | C10 | 1.441687 |
| N6 | C17 | 1.344352 |
| N7 | C12 | 1.447224 |
| N7 | H37 | 1.011678 |
| N7 | C11 | 1.346966 |
| N8 | C15 | 1.280642 |
| N8 | C19 | 1.374260 |
| C9 | H28 | 1.094837 |
| C9 | C10 | 1.546731 |
| C9 | C14 | 1.522918 |
| C9 | C13 | 1.522743 |
| C10 | H27 | 1.093491 |
| C10 | C11 | 1.526774 |
| C12 | C15 | 1.503885 |
| C12 | C16 | 1.521850 |
| C12 | H29 | 1.093238 |
| C13 | H30 | 1.091420 |
| C13 | H32 | 1.092534 |
| C13 | H31 | 1.091227 |
| C14 | H34 | 1.090775 |
| C14 | H33 | 1.090964 |
| C14 | H35 | 1.092293 |
| C16 | H40 | 1.088236 |
| C16 | H39 | 1.090767 |
| C16 | H38 | 1.089672 |
| C18 | C21 | 1.390212 |
| C18 | C19 | 1.403707 |
| C19 | C22 | 1.393826 |
| C20 | H41 | 1.092301 |
| C20 | C24 | 1.513593 |
| C20 | C23 | 1.516194 |
| C21 | C25 | 1.376689 |
| C21 | H42 | 1.082167 |
| C22 | C26 | 1.379881 |
| C22 | H43 | 1.081961 |
| C23 | H45 | 1.090778 |
| C23 | H46 | 1.091628 |
| C23 | H44 | 1.090288 |
| C24 | H47 | 1.090808 |
| C24 | H48 | 1.090468 |
| C24 | H49 | 1.091626 |
| C25 | C26 | 1.392122 |
| C26 | H50 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03714565Eh |
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 | -1588.57815861 | Eh |
| Nuclear Repulsion | 2495.87660846 | Eh |
| Electronic Energy | -4084.45476708 | Eh |
| One Electron Energy | -7135.23122338 | Eh |
| Two Electron Energy | 3050.77645631 | Eh |
| Potential Energy | -3171.36667640 | Eh |
| Kinetic Energy | 1582.78851779 | Eh |
| Virial Ratio | 2.00365787 | |
| Dispersion correction | -0.024746296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.49078 | 47.24920 | -0.24159 |
| y | 16.59759 | -16.75199 | -0.15441 |
| z | 4.69009 | -3.91450 | 0.77560 |
| μ [Debye] | 2.10180 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57815861 | Eh |
| Final Single Point Energy | -1588.60290491 | |
| CPCM Dielectric | -0.03714565 | Eh |
| Nuclear Repulsion | 2495.87660846 | Eh |
| Dispersion correction | -0.024746296 | Eh |
Report data
This HTML file
