GENERAL INFO
| Title: | benthiavalicarb_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399395 |
| 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 | 1.728920 |
| S1 | C15 | 1.756392 |
| F2 | C25 | 1.341395 |
| O3 | C11 | 1.220966 |
| O4 | C20 | 1.443623 |
| O4 | C17 | 1.331607 |
| O5 | C17 | 1.216606 |
| N6 | H36 | 1.010459 |
| N6 | C17 | 1.349186 |
| N6 | C10 | 1.448010 |
| N7 | C11 | 1.344582 |
| N7 | H37 | 1.008008 |
| N7 | C12 | 1.449866 |
| N8 | C15 | 1.278630 |
| N8 | C19 | 1.375105 |
| C9 | H28 | 1.095042 |
| C9 | C13 | 1.525228 |
| C9 | C10 | 1.529282 |
| C9 | C14 | 1.523871 |
| C10 | H27 | 1.092598 |
| C10 | C11 | 1.531989 |
| C12 | H29 | 1.093725 |
| C12 | C16 | 1.521434 |
| C12 | C15 | 1.502449 |
| C13 | H31 | 1.090742 |
| C13 | H32 | 1.090310 |
| C13 | H30 | 1.092695 |
| C14 | H35 | 1.089906 |
| C14 | H34 | 1.092750 |
| C14 | H33 | 1.091109 |
| C16 | H39 | 1.087900 |
| C16 | H40 | 1.088599 |
| C16 | H38 | 1.089604 |
| C18 | C21 | 1.389514 |
| C18 | C19 | 1.403859 |
| C19 | C22 | 1.392966 |
| C20 | C24 | 1.513557 |
| C20 | H41 | 1.092484 |
| C20 | C23 | 1.515891 |
| C21 | C25 | 1.377446 |
| C21 | H42 | 1.082211 |
| C22 | H43 | 1.081915 |
| C22 | C26 | 1.380413 |
| C23 | H46 | 1.090749 |
| C23 | H45 | 1.089522 |
| C23 | H44 | 1.091508 |
| C24 | H48 | 1.090111 |
| C24 | H49 | 1.091491 |
| C24 | H47 | 1.090698 |
| C25 | C26 | 1.391177 |
| C26 | H50 | 1.081987 |
Solvation input
| CPCM Dielectric | -0.03748841Eh |
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 | -1588.57654560 | Eh |
| Nuclear Repulsion | 2648.08362672 | Eh |
| Electronic Energy | -4236.66017232 | Eh |
| One Electron Energy | -7440.63421721 | Eh |
| Two Electron Energy | 3203.97404489 | Eh |
| Potential Energy | -3171.38870211 | Eh |
| Kinetic Energy | 1582.81215650 | Eh |
| Virial Ratio | 2.00364187 | |
| Dispersion correction | -0.026751214 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.39929 | 35.44652 | -0.95278 |
| y | 5.83426 | -4.86426 | 0.97000 |
| z | -0.64755 | -0.13083 | -0.77838 |
| μ [Debye] | 3.98224 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5765456 | Eh |
| Final Single Point Energy | -1588.60329682 | |
| CPCM Dielectric | -0.03748841 | Eh |
| Nuclear Repulsion | 2648.08362672 | Eh |
| Dispersion correction | -0.026751214 | Eh |
Report data
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