GENERAL INFO
| Title: | benthiavalicarb_CONF748_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399309 |
| 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 | 1.728943 |
| S1 | C15 | 1.750429 |
| F2 | C25 | 1.341749 |
| O3 | C11 | 1.221110 |
| O4 | C17 | 1.330685 |
| O4 | C20 | 1.443630 |
| O5 | C17 | 1.214227 |
| N6 | H36 | 1.009233 |
| N6 | C10 | 1.443593 |
| N6 | C17 | 1.351601 |
| N7 | H37 | 1.011046 |
| N7 | C11 | 1.347223 |
| N7 | C12 | 1.444121 |
| N8 | C19 | 1.374605 |
| N8 | C15 | 1.281055 |
| C9 | C10 | 1.544419 |
| C9 | H28 | 1.095651 |
| C9 | C14 | 1.523190 |
| C9 | C13 | 1.525844 |
| C10 | H27 | 1.093731 |
| C10 | C11 | 1.527356 |
| C12 | C15 | 1.503939 |
| C12 | H29 | 1.092903 |
| C12 | C16 | 1.522115 |
| C13 | H32 | 1.091859 |
| C13 | H31 | 1.090850 |
| C13 | H30 | 1.091655 |
| C14 | H34 | 1.090273 |
| C14 | H35 | 1.090976 |
| C14 | H33 | 1.090965 |
| C16 | H39 | 1.088341 |
| C16 | H38 | 1.090828 |
| C16 | H40 | 1.089482 |
| C18 | C21 | 1.390363 |
| C18 | C19 | 1.403824 |
| C19 | C22 | 1.393956 |
| C20 | H41 | 1.092862 |
| C20 | C23 | 1.515457 |
| C20 | C24 | 1.514141 |
| C21 | C25 | 1.376498 |
| C21 | H42 | 1.082364 |
| C22 | H43 | 1.082037 |
| C22 | C26 | 1.379807 |
| C23 | H45 | 1.089144 |
| C23 | H46 | 1.090706 |
| C23 | H44 | 1.091562 |
| C24 | H49 | 1.091602 |
| C24 | H47 | 1.090713 |
| C24 | H48 | 1.090073 |
| C25 | C26 | 1.392019 |
| C26 | H50 | 1.082126 |
Solvation input
| CPCM Dielectric | -0.04284818Eh |
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 | -1588.57728833 | Eh |
| Nuclear Repulsion | 2619.04480145 | Eh |
| Electronic Energy | -4207.62208978 | Eh |
| One Electron Energy | -7381.97137698 | Eh |
| Two Electron Energy | 3174.34928720 | Eh |
| Potential Energy | -3171.37361344 | Eh |
| Kinetic Energy | 1582.79632512 | Eh |
| Virial Ratio | 2.00365237 | |
| Dispersion correction | -0.026758893 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.00324 | 37.58299 | -1.42026 |
| y | 4.82500 | -3.87056 | 0.95444 |
| z | 13.13232 | -10.18331 | 2.94901 |
| μ [Debye] | 8.66629 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57728833 | Eh |
| Final Single Point Energy | -1588.60404722 | |
| CPCM Dielectric | -0.04284818 | Eh |
| Nuclear Repulsion | 2619.04480145 | Eh |
| Dispersion correction | -0.026758893 | Eh |
Report data
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