GENERAL INFO
| Title: | benthiavalicarb_CONF379_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399354 |
| 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 | 1.729315 |
| S1 | C15 | 1.750046 |
| F2 | C25 | 1.340942 |
| O3 | C11 | 1.222350 |
| O4 | C17 | 1.333927 |
| O4 | C20 | 1.441357 |
| O5 | C17 | 1.216478 |
| N6 | C10 | 1.437056 |
| N6 | H36 | 1.009322 |
| N6 | C17 | 1.345701 |
| N7 | H37 | 1.009857 |
| N7 | C12 | 1.442109 |
| N7 | C11 | 1.340743 |
| N8 | C19 | 1.375569 |
| N8 | C15 | 1.281219 |
| C9 | H28 | 1.094820 |
| C9 | C10 | 1.544924 |
| C9 | C14 | 1.523653 |
| C9 | C13 | 1.523079 |
| C10 | H27 | 1.092690 |
| C10 | C11 | 1.527511 |
| C12 | H29 | 1.092408 |
| C12 | C15 | 1.501907 |
| C12 | C16 | 1.528832 |
| C13 | H32 | 1.091578 |
| C13 | H30 | 1.091195 |
| C13 | H31 | 1.091274 |
| C14 | H33 | 1.090896 |
| C14 | H35 | 1.091362 |
| C14 | H34 | 1.091915 |
| C16 | H38 | 1.090338 |
| C16 | H40 | 1.089699 |
| C16 | H39 | 1.090376 |
| C18 | C21 | 1.389112 |
| C18 | C19 | 1.402833 |
| C19 | C22 | 1.393485 |
| C20 | H41 | 1.092468 |
| C20 | C23 | 1.513978 |
| C20 | C24 | 1.515870 |
| C21 | H42 | 1.082053 |
| C21 | C25 | 1.376780 |
| C22 | H43 | 1.081940 |
| C22 | C26 | 1.380309 |
| C23 | H45 | 1.090193 |
| C23 | H46 | 1.091642 |
| C23 | H44 | 1.090703 |
| C24 | H48 | 1.090693 |
| C24 | H47 | 1.090117 |
| C24 | H49 | 1.091655 |
| C25 | C26 | 1.392014 |
| C26 | H50 | 1.081997 |
Solvation input
| CPCM Dielectric | -0.03523033Eh |
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 | -1588.57977450 | Eh |
| Nuclear Repulsion | 2461.40617780 | Eh |
| Electronic Energy | -4049.98595231 | Eh |
| One Electron Energy | -7066.47148738 | Eh |
| Two Electron Energy | 3016.48553507 | Eh |
| Potential Energy | -3171.37741459 | Eh |
| Kinetic Energy | 1582.79764009 | Eh |
| Virial Ratio | 2.00365311 | |
| Dispersion correction | -0.023895249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.94747 | 49.64324 | 0.69577 |
| y | 31.07611 | -31.29740 | -0.22130 |
| z | 4.04688 | -4.18582 | -0.13894 |
| μ [Debye] | 1.88910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5797745 | Eh |
| Final Single Point Energy | -1588.60366975 | |
| CPCM Dielectric | -0.03523033 | Eh |
| Nuclear Repulsion | 2461.4061778 | Eh |
| Dispersion correction | -0.023895249 | Eh |
Report data
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