GENERAL INFO
| Title: | benthiavalicarb_CONF701_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399320 |
| 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 | 1.730170 |
| S1 | C15 | 1.746954 |
| F2 | C25 | 1.340767 |
| O3 | C11 | 1.224418 |
| O4 | C17 | 1.330415 |
| O4 | C20 | 1.443331 |
| O5 | C17 | 1.214501 |
| N6 | C10 | 1.440426 |
| N6 | H36 | 1.009522 |
| N6 | C17 | 1.351622 |
| N7 | H37 | 1.009626 |
| N7 | C11 | 1.337108 |
| N7 | C12 | 1.442778 |
| N8 | C19 | 1.374901 |
| N8 | C15 | 1.281769 |
| C9 | C10 | 1.539486 |
| C9 | C14 | 1.525549 |
| C9 | H28 | 1.092922 |
| C9 | C13 | 1.523384 |
| C10 | H27 | 1.092847 |
| C10 | C11 | 1.530317 |
| C12 | C16 | 1.529608 |
| C12 | C15 | 1.502081 |
| C12 | H29 | 1.093467 |
| C13 | H32 | 1.091454 |
| C13 | H31 | 1.091577 |
| C13 | H30 | 1.091042 |
| C14 | H35 | 1.092776 |
| C14 | H33 | 1.091291 |
| C14 | H34 | 1.090837 |
| C16 | H40 | 1.090206 |
| C16 | H38 | 1.090449 |
| C16 | H39 | 1.089302 |
| C18 | C19 | 1.402477 |
| C18 | C21 | 1.389378 |
| C19 | C22 | 1.393346 |
| C20 | H41 | 1.093073 |
| C20 | C23 | 1.515709 |
| C20 | C24 | 1.513802 |
| C21 | H42 | 1.082096 |
| C21 | C25 | 1.376957 |
| C22 | H43 | 1.081898 |
| C22 | C26 | 1.379778 |
| C23 | H44 | 1.090773 |
| C23 | H46 | 1.089291 |
| C23 | H45 | 1.091116 |
| C24 | H49 | 1.091585 |
| C24 | H48 | 1.090010 |
| C24 | H47 | 1.090626 |
| C25 | C26 | 1.391954 |
| C26 | H50 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03888735Eh |
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 | -1588.57920291 | Eh |
| Nuclear Repulsion | 2606.40539473 | Eh |
| Electronic Energy | -4194.98459763 | Eh |
| One Electron Energy | -7356.22501956 | Eh |
| Two Electron Energy | 3161.24042192 | Eh |
| Potential Energy | -3171.37786619 | Eh |
| Kinetic Energy | 1582.79866328 | Eh |
| Virial Ratio | 2.00365210 | |
| Dispersion correction | -0.026826577 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.42631 | 38.34770 | 0.92139 |
| y | 10.88570 | -10.60146 | 0.28424 |
| z | 13.77556 | -11.36558 | 2.40998 |
| μ [Debye] | 6.59780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57920291 | Eh |
| Final Single Point Energy | -1588.60602949 | |
| CPCM Dielectric | -0.03888735 | Eh |
| Nuclear Repulsion | 2606.40539473 | Eh |
| Dispersion correction | -0.026826577 | Eh |
Report data
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