GENERAL INFO
| Title: | benthiavalicarb_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399377 |
| 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 | 1.729308 |
| S1 | C15 | 1.754450 |
| F2 | C25 | 1.341538 |
| O3 | C11 | 1.222534 |
| O4 | C20 | 1.442106 |
| O4 | C17 | 1.334014 |
| O5 | C17 | 1.216231 |
| N6 | C10 | 1.444112 |
| N6 | C17 | 1.346995 |
| N6 | H36 | 1.009637 |
| N7 | C11 | 1.339732 |
| N7 | C12 | 1.440959 |
| N7 | H37 | 1.008382 |
| N8 | C15 | 1.279347 |
| N8 | C19 | 1.374905 |
| C9 | C10 | 1.536844 |
| C9 | C14 | 1.523866 |
| C9 | H28 | 1.095713 |
| C9 | C13 | 1.524773 |
| C10 | H27 | 1.091736 |
| C10 | C11 | 1.526425 |
| C12 | H29 | 1.093583 |
| C12 | C15 | 1.507049 |
| C12 | C16 | 1.525501 |
| C13 | H30 | 1.090764 |
| C13 | H31 | 1.090991 |
| C13 | H32 | 1.092948 |
| C14 | H35 | 1.092380 |
| C14 | H33 | 1.090308 |
| C14 | H34 | 1.091126 |
| C16 | H38 | 1.088845 |
| C16 | H40 | 1.090814 |
| C16 | H39 | 1.089809 |
| C18 | C19 | 1.403030 |
| C18 | C21 | 1.389348 |
| C19 | C22 | 1.393440 |
| C20 | C23 | 1.516142 |
| C20 | C24 | 1.513795 |
| C20 | H41 | 1.092542 |
| C21 | H42 | 1.082114 |
| C21 | C25 | 1.377052 |
| C22 | H43 | 1.082104 |
| C22 | C26 | 1.380342 |
| C23 | H44 | 1.091547 |
| C23 | H46 | 1.090698 |
| C23 | H45 | 1.090050 |
| C24 | H47 | 1.090066 |
| C24 | H48 | 1.091452 |
| C24 | H49 | 1.090705 |
| C25 | C26 | 1.391705 |
| C26 | H50 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.03894510Eh |
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 | -1588.57910895 | Eh |
| Nuclear Repulsion | 2499.43661531 | Eh |
| Electronic Energy | -4088.01572425 | Eh |
| One Electron Energy | -7143.34058448 | Eh |
| Two Electron Energy | 3055.32486022 | Eh |
| Potential Energy | -3171.37675892 | Eh |
| Kinetic Energy | 1582.79764997 | Eh |
| Virial Ratio | 2.00365268 | |
| Dispersion correction | -0.024761663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.79947 | 49.02660 | -0.77287 |
| y | 20.11143 | -20.86736 | -0.75593 |
| z | 9.67822 | -10.01371 | -0.33549 |
| μ [Debye] | 2.87720 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57910895 | Eh |
| Final Single Point Energy | -1588.60387061 | |
| CPCM Dielectric | -0.0389451 | Eh |
| Nuclear Repulsion | 2499.43661531 | Eh |
| Dispersion correction | -0.024761663 | Eh |
Report data
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