GENERAL INFO
| Title: | benthiavalicarb_CONF366_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399356 |
| 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 | 1.751030 |
| S1 | C18 | 1.728951 |
| F2 | C25 | 1.341210 |
| O3 | C11 | 1.221586 |
| O4 | C17 | 1.333970 |
| O4 | C20 | 1.441731 |
| O5 | C17 | 1.216596 |
| N6 | C17 | 1.345766 |
| N6 | C10 | 1.437356 |
| N6 | H36 | 1.009527 |
| N7 | C12 | 1.440659 |
| N7 | H37 | 1.009548 |
| N7 | C11 | 1.342850 |
| N8 | C15 | 1.280146 |
| N8 | C19 | 1.374844 |
| C9 | C13 | 1.523018 |
| C9 | C10 | 1.546329 |
| C9 | C14 | 1.523705 |
| C9 | H28 | 1.094880 |
| C10 | H27 | 1.092589 |
| C10 | C11 | 1.524847 |
| C12 | C15 | 1.507952 |
| C12 | H29 | 1.093371 |
| C12 | C16 | 1.524252 |
| C13 | H31 | 1.091348 |
| C13 | H30 | 1.091560 |
| C13 | H32 | 1.091104 |
| C14 | H35 | 1.091970 |
| C14 | H34 | 1.091184 |
| C14 | H33 | 1.090036 |
| C16 | H39 | 1.089085 |
| C16 | H38 | 1.090781 |
| C16 | H40 | 1.089963 |
| C18 | C19 | 1.402934 |
| C18 | C21 | 1.389329 |
| C19 | C22 | 1.393487 |
| C20 | C23 | 1.516065 |
| C20 | C24 | 1.513991 |
| C20 | H41 | 1.092871 |
| C21 | C25 | 1.376642 |
| C21 | H42 | 1.082061 |
| C22 | C26 | 1.380142 |
| C22 | H43 | 1.082044 |
| C23 | H44 | 1.091638 |
| C23 | H46 | 1.090679 |
| C23 | H45 | 1.089746 |
| C24 | H47 | 1.090741 |
| C24 | H48 | 1.090348 |
| C24 | H49 | 1.091615 |
| C25 | C26 | 1.391913 |
| C26 | H50 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03936016Eh |
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 | -1588.57960723 | Eh |
| Nuclear Repulsion | 2527.95553232 | Eh |
| Electronic Energy | -4116.53513955 | Eh |
| One Electron Energy | -7200.49157444 | Eh |
| Two Electron Energy | 3083.95643489 | Eh |
| Potential Energy | -3171.38147089 | Eh |
| Kinetic Energy | 1582.80186366 | Eh |
| Virial Ratio | 2.00365033 | |
| Dispersion correction | -0.025576702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.78574 | 43.62832 | -0.15742 |
| y | 20.54265 | -21.76255 | -1.21990 |
| z | 10.56359 | -10.45516 | 0.10843 |
| μ [Debye] | 3.13857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57960723 | Eh |
| Final Single Point Energy | -1588.60518393 | |
| CPCM Dielectric | -0.03936016 | Eh |
| Nuclear Repulsion | 2527.95553232 | Eh |
| Dispersion correction | -0.025576702 | Eh |
Report data
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