GENERAL INFO
| Title: | benthiavalicarb_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399383 |
| 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 | 1.727365 |
| S1 | C15 | 1.743484 |
| F2 | C25 | 1.341425 |
| O3 | C11 | 1.219441 |
| O4 | C17 | 1.330348 |
| O4 | C20 | 1.445370 |
| O5 | C17 | 1.215485 |
| N6 | C17 | 1.348821 |
| N6 | C10 | 1.446442 |
| N6 | H36 | 1.008433 |
| N7 | H37 | 1.011071 |
| N7 | C12 | 1.449041 |
| N7 | C11 | 1.347321 |
| N8 | C19 | 1.371863 |
| N8 | C15 | 1.283614 |
| C9 | H28 | 1.096215 |
| C9 | C14 | 1.525653 |
| C9 | C10 | 1.538759 |
| C9 | C13 | 1.524220 |
| C10 | H27 | 1.095515 |
| C10 | C11 | 1.529778 |
| C12 | C16 | 1.519149 |
| C12 | H29 | 1.089788 |
| C12 | C15 | 1.507627 |
| C13 | H30 | 1.090580 |
| C13 | H32 | 1.091830 |
| C13 | H31 | 1.090345 |
| C14 | H33 | 1.091054 |
| C14 | H34 | 1.090805 |
| C14 | H35 | 1.092097 |
| C16 | H39 | 1.089932 |
| C16 | H38 | 1.089580 |
| C16 | H40 | 1.089618 |
| C18 | C19 | 1.404719 |
| C18 | C21 | 1.390345 |
| C19 | C22 | 1.394465 |
| C20 | C23 | 1.512794 |
| C20 | C24 | 1.515483 |
| C20 | H41 | 1.092871 |
| C21 | C25 | 1.376277 |
| C21 | H42 | 1.082249 |
| C22 | H43 | 1.081894 |
| C22 | C26 | 1.379161 |
| C23 | H44 | 1.090492 |
| C23 | H46 | 1.091593 |
| C23 | H45 | 1.090014 |
| C24 | H48 | 1.090590 |
| C24 | H49 | 1.091345 |
| C24 | H47 | 1.089432 |
| C25 | C26 | 1.392667 |
| C26 | H50 | 1.082077 |
Solvation input
| CPCM Dielectric | -0.04235113Eh |
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 | -1588.57605349 | Eh |
| Nuclear Repulsion | 2721.60643404 | Eh |
| Electronic Energy | -4310.18248752 | Eh |
| One Electron Energy | -7587.98692195 | Eh |
| Two Electron Energy | 3277.80443442 | Eh |
| Potential Energy | -3171.38382338 | Eh |
| Kinetic Energy | 1582.80776989 | Eh |
| Virial Ratio | 2.00364434 | |
| Dispersion correction | -0.029920516 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.73975 | 33.95792 | -0.78183 |
| y | 8.14758 | -7.42934 | 0.71825 |
| z | 12.73037 | -10.03003 | 2.70034 |
| μ [Debye] | 7.37515 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57605349 | Eh |
| Final Single Point Energy | -1588.605974 | |
| CPCM Dielectric | -0.04235113 | Eh |
| Nuclear Repulsion | 2721.60643404 | Eh |
| Dispersion correction | -0.029920516 | Eh |
Report data
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