GENERAL INFO
| Title: | benthiavalicarb_CONF711_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399316 |
| 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 | 1.728607 |
| S1 | C15 | 1.751329 |
| F2 | C25 | 1.342252 |
| O3 | C11 | 1.221093 |
| O4 | C20 | 1.443024 |
| O4 | C17 | 1.331161 |
| O5 | C17 | 1.213633 |
| N6 | H36 | 1.010421 |
| N6 | C17 | 1.354555 |
| N6 | C10 | 1.441656 |
| N7 | H37 | 1.011111 |
| N7 | C12 | 1.442719 |
| N7 | C11 | 1.345342 |
| N8 | C19 | 1.374558 |
| N8 | C15 | 1.280553 |
| C9 | C10 | 1.537462 |
| C9 | H28 | 1.092052 |
| C9 | C13 | 1.523545 |
| C9 | C14 | 1.524930 |
| C10 | C11 | 1.529838 |
| C10 | H27 | 1.094462 |
| C12 | C16 | 1.522730 |
| C12 | H29 | 1.092621 |
| C12 | C15 | 1.506401 |
| C13 | H30 | 1.091015 |
| C13 | H31 | 1.091563 |
| C13 | H32 | 1.091980 |
| C14 | H33 | 1.091535 |
| C14 | H35 | 1.092783 |
| C14 | H34 | 1.090836 |
| C16 | H39 | 1.090859 |
| C16 | H38 | 1.089508 |
| C16 | H40 | 1.088291 |
| C18 | C21 | 1.390245 |
| C18 | C19 | 1.404243 |
| C19 | C22 | 1.394231 |
| C20 | C24 | 1.513398 |
| C20 | H41 | 1.092267 |
| C20 | C23 | 1.515830 |
| C21 | C25 | 1.376412 |
| C21 | H42 | 1.082111 |
| C22 | C26 | 1.379984 |
| C22 | H43 | 1.081911 |
| C23 | H46 | 1.091491 |
| C23 | H45 | 1.090538 |
| C23 | H44 | 1.090319 |
| C24 | H48 | 1.090090 |
| C24 | H47 | 1.090641 |
| C24 | H49 | 1.091541 |
| C25 | C26 | 1.392334 |
| C26 | H50 | 1.082047 |
Solvation input
| CPCM Dielectric | -0.03977426Eh |
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 | -1588.58036557 | Eh |
| Nuclear Repulsion | 2558.82157981 | Eh |
| Electronic Energy | -4147.40194538 | Eh |
| One Electron Energy | -7261.07451214 | Eh |
| Two Electron Energy | 3113.67256675 | Eh |
| Potential Energy | -3171.37078598 | Eh |
| Kinetic Energy | 1582.79042040 | Eh |
| Virial Ratio | 2.00365806 | |
| Dispersion correction | -0.024769077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.85313 | 43.51702 | -1.33611 |
| y | 15.18494 | -13.82463 | 1.36031 |
| z | 14.35054 | -12.00145 | 2.34909 |
| μ [Debye] | 7.69029 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58036557 | Eh |
| Final Single Point Energy | -1588.60513465 | |
| CPCM Dielectric | -0.03977426 | Eh |
| Nuclear Repulsion | 2558.82157981 | Eh |
| Dispersion correction | -0.024769077 | Eh |
Report data
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