GENERAL INFO
| Title: | benthiavalicarb_CONF269_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399367 |
| 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 | C15 | 1.746662 |
| S1 | C18 | 1.727180 |
| F2 | C25 | 1.341640 |
| O3 | C11 | 1.221697 |
| O4 | C17 | 1.331389 |
| O4 | C20 | 1.444483 |
| O5 | C17 | 1.215138 |
| N6 | C17 | 1.349923 |
| N6 | H36 | 1.008822 |
| N6 | C10 | 1.442311 |
| N7 | C12 | 1.450225 |
| N7 | C11 | 1.344458 |
| N7 | H37 | 1.010455 |
| N8 | C19 | 1.372584 |
| N8 | C15 | 1.283037 |
| C9 | C10 | 1.539315 |
| C9 | C13 | 1.526018 |
| C9 | C14 | 1.525117 |
| C9 | H28 | 1.093717 |
| C10 | H27 | 1.094955 |
| C10 | C11 | 1.529321 |
| C12 | H29 | 1.090193 |
| C12 | C16 | 1.517678 |
| C12 | C15 | 1.507379 |
| C13 | H32 | 1.091294 |
| C13 | H30 | 1.092131 |
| C13 | H31 | 1.090734 |
| C14 | H33 | 1.090804 |
| C14 | H35 | 1.090152 |
| C14 | H34 | 1.092374 |
| C16 | H38 | 1.089587 |
| C16 | H39 | 1.089693 |
| C16 | H40 | 1.089214 |
| C18 | C19 | 1.404263 |
| C18 | C21 | 1.390548 |
| C19 | C22 | 1.394553 |
| C20 | H41 | 1.090972 |
| C20 | C24 | 1.512334 |
| C20 | C23 | 1.515284 |
| C21 | C25 | 1.376245 |
| C21 | H42 | 1.082179 |
| C22 | C26 | 1.379278 |
| C22 | H43 | 1.081938 |
| C23 | H45 | 1.091316 |
| C23 | H44 | 1.091774 |
| C23 | H46 | 1.090566 |
| C24 | H49 | 1.090336 |
| C24 | H48 | 1.090682 |
| C24 | H47 | 1.091464 |
| C25 | C26 | 1.392516 |
| C26 | H50 | 1.082104 |
Solvation input
| CPCM Dielectric | -0.04055613Eh |
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 | -1588.57605240 | Eh |
| Nuclear Repulsion | 2699.14486986 | Eh |
| Electronic Energy | -4287.72092226 | Eh |
| One Electron Energy | -7543.11169315 | Eh |
| Two Electron Energy | 3255.39077090 | Eh |
| Potential Energy | -3171.38393119 | Eh |
| Kinetic Energy | 1582.80787879 | Eh |
| Virial Ratio | 2.00364427 | |
| Dispersion correction | -0.028934389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.64685 | 35.18520 | -1.46166 |
| y | 12.06935 | -10.95303 | 1.11631 |
| z | 17.56353 | -15.16825 | 2.39528 |
| μ [Debye] | 7.67605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5760524 | Eh |
| Final Single Point Energy | -1588.60498679 | |
| CPCM Dielectric | -0.04055613 | Eh |
| Nuclear Repulsion | 2699.14486986 | Eh |
| Dispersion correction | -0.028934389 | Eh |
Report data
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