GENERAL INFO
| Title: | benthiavalicarb_CONF944_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399293 |
| 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 | 1.728800 |
| S1 | C15 | 1.754325 |
| F2 | C25 | 1.342376 |
| O3 | C11 | 1.220104 |
| O4 | C17 | 1.334175 |
| O4 | C20 | 1.442094 |
| O5 | C17 | 1.216180 |
| N6 | C17 | 1.346904 |
| N6 | H36 | 1.009258 |
| N6 | C10 | 1.437179 |
| N7 | C11 | 1.344922 |
| N7 | C12 | 1.449808 |
| N7 | H37 | 1.008728 |
| N8 | C15 | 1.279128 |
| N8 | C19 | 1.375776 |
| C9 | C14 | 1.524027 |
| C9 | C10 | 1.544847 |
| C9 | H28 | 1.094886 |
| C9 | C13 | 1.522708 |
| C10 | C11 | 1.525026 |
| C10 | H27 | 1.092089 |
| C12 | C16 | 1.522388 |
| C12 | C15 | 1.502477 |
| C12 | H29 | 1.093755 |
| C13 | H32 | 1.091371 |
| C13 | H31 | 1.091104 |
| C13 | H30 | 1.091474 |
| C14 | H33 | 1.092120 |
| C14 | H35 | 1.090927 |
| C14 | H34 | 1.091533 |
| C16 | H38 | 1.087933 |
| C16 | H39 | 1.088850 |
| C16 | H40 | 1.089838 |
| C18 | C21 | 1.389632 |
| C18 | C19 | 1.403815 |
| C19 | C22 | 1.393094 |
| C20 | H41 | 1.092628 |
| C20 | C24 | 1.513970 |
| C20 | C23 | 1.516636 |
| C21 | H42 | 1.082334 |
| C21 | C25 | 1.376980 |
| C22 | C26 | 1.380668 |
| C22 | H43 | 1.082048 |
| C23 | H44 | 1.091640 |
| C23 | H46 | 1.090761 |
| C23 | H45 | 1.089769 |
| C24 | H48 | 1.090154 |
| C24 | H47 | 1.090713 |
| C24 | H49 | 1.091569 |
| C25 | C26 | 1.391502 |
| C26 | H50 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.04226814Eh |
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 | -1588.57807371 | Eh |
| Nuclear Repulsion | 2553.88455558 | Eh |
| Electronic Energy | -4142.46262929 | Eh |
| One Electron Energy | -7252.45842763 | Eh |
| Two Electron Energy | 3109.99579834 | Eh |
| Potential Energy | -3171.38223987 | Eh |
| Kinetic Energy | 1582.80416616 | Eh |
| Virial Ratio | 2.00364790 | |
| Dispersion correction | -0.024910605 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.93700 | 42.55048 | -1.38652 |
| y | 11.66471 | -12.72982 | -1.06511 |
| z | 8.72230 | -9.35871 | -0.63642 |
| μ [Debye] | 4.72933 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57807371 | Eh |
| Final Single Point Energy | -1588.60298431 | |
| CPCM Dielectric | -0.04226814 | Eh |
| Nuclear Repulsion | 2553.88455558 | Eh |
| Dispersion correction | -0.024910605 | Eh |
Report data
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