GENERAL INFO
| Title: | benthiavalicarb_CONF713_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399315 |
| 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 | 1.728347 |
| S1 | C15 | 1.751443 |
| F2 | C25 | 1.342234 |
| O3 | C11 | 1.220947 |
| O4 | C20 | 1.443503 |
| O4 | C17 | 1.330904 |
| O5 | C17 | 1.213606 |
| N6 | H36 | 1.010497 |
| N6 | C17 | 1.354695 |
| N6 | C10 | 1.441503 |
| N7 | H37 | 1.010716 |
| N7 | C12 | 1.442721 |
| N7 | C11 | 1.345450 |
| N8 | C19 | 1.374656 |
| N8 | C15 | 1.280631 |
| C9 | C10 | 1.537492 |
| C9 | H28 | 1.092105 |
| C9 | C13 | 1.523429 |
| C9 | C14 | 1.524751 |
| C10 | C11 | 1.529105 |
| C10 | H27 | 1.094366 |
| C12 | C16 | 1.522091 |
| C12 | H29 | 1.092746 |
| C12 | C15 | 1.505901 |
| C13 | H32 | 1.091097 |
| C13 | H31 | 1.092194 |
| C13 | H30 | 1.091606 |
| C14 | H33 | 1.091576 |
| C14 | H35 | 1.092827 |
| C14 | H34 | 1.090925 |
| C16 | H40 | 1.090911 |
| C16 | H39 | 1.089510 |
| C16 | H38 | 1.088285 |
| C18 | C21 | 1.390205 |
| C18 | C19 | 1.404150 |
| C19 | C22 | 1.394226 |
| C20 | C23 | 1.513385 |
| C20 | C24 | 1.515635 |
| C20 | H41 | 1.092578 |
| C21 | C25 | 1.376347 |
| C21 | H42 | 1.082160 |
| C22 | C26 | 1.380071 |
| C22 | H43 | 1.081981 |
| C23 | H44 | 1.090055 |
| C23 | H45 | 1.091531 |
| C23 | H46 | 1.090728 |
| C24 | H49 | 1.090674 |
| C24 | H48 | 1.090047 |
| C24 | H47 | 1.091627 |
| C25 | C26 | 1.392322 |
| C26 | H50 | 1.082079 |
Solvation input
| CPCM Dielectric | -0.03953777Eh |
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 | -1588.58024603 | Eh |
| Nuclear Repulsion | 2549.14201477 | Eh |
| Electronic Energy | -4137.72226080 | Eh |
| One Electron Energy | -7241.70606795 | Eh |
| Two Electron Energy | 3103.98380715 | Eh |
| Potential Energy | -3171.37625833 | Eh |
| Kinetic Energy | 1582.79601230 | Eh |
| Virial Ratio | 2.00365444 | |
| Dispersion correction | -0.024717826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.71577 | 46.40356 | -1.31220 |
| y | 16.94696 | -15.59562 | 1.35134 |
| z | 12.76371 | -10.45087 | 2.31284 |
| μ [Debye] | 7.58173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58024603 | Eh |
| Final Single Point Energy | -1588.60496385 | |
| CPCM Dielectric | -0.03953777 | Eh |
| Nuclear Repulsion | 2549.14201477 | Eh |
| Dispersion correction | -0.024717826 | Eh |
Report data
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