GENERAL INFO
| Title: | benthiavalicarb_CONF97_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399290 |
| 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 | 1.728502 |
| S1 | C15 | 1.758109 |
| F2 | C25 | 1.341990 |
| O3 | C11 | 1.221239 |
| O4 | C17 | 1.332008 |
| O4 | C20 | 1.442077 |
| O5 | C17 | 1.216334 |
| N6 | H36 | 1.010539 |
| N6 | C17 | 1.349251 |
| N6 | C10 | 1.448276 |
| N7 | C11 | 1.343899 |
| N7 | H37 | 1.007908 |
| N7 | C12 | 1.450096 |
| N8 | C15 | 1.278449 |
| N8 | C19 | 1.375652 |
| C9 | H28 | 1.095198 |
| C9 | C13 | 1.524743 |
| C9 | C10 | 1.528906 |
| C9 | C14 | 1.523910 |
| C10 | C11 | 1.530904 |
| C10 | H27 | 1.092685 |
| C12 | H29 | 1.093863 |
| C12 | C16 | 1.521734 |
| C12 | C15 | 1.503102 |
| C13 | H31 | 1.092601 |
| C13 | H30 | 1.090676 |
| C13 | H32 | 1.090826 |
| C14 | H34 | 1.091079 |
| C14 | H33 | 1.089970 |
| C14 | H35 | 1.092668 |
| C16 | H40 | 1.087940 |
| C16 | H38 | 1.088869 |
| C16 | H39 | 1.089685 |
| C18 | C21 | 1.389510 |
| C18 | C19 | 1.403923 |
| C19 | C22 | 1.393065 |
| C20 | C23 | 1.513421 |
| C20 | H41 | 1.092546 |
| C20 | C24 | 1.515733 |
| C21 | C25 | 1.377138 |
| C21 | H42 | 1.082202 |
| C22 | H43 | 1.082037 |
| C22 | C26 | 1.380787 |
| C23 | H44 | 1.091130 |
| C23 | H45 | 1.090165 |
| C23 | H46 | 1.091533 |
| C24 | H48 | 1.090714 |
| C24 | H47 | 1.090165 |
| C24 | H49 | 1.091693 |
| C25 | C26 | 1.391480 |
| C26 | H50 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03798884Eh |
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 | -1588.57704391 | Eh |
| Nuclear Repulsion | 2652.84760914 | Eh |
| Electronic Energy | -4241.42465305 | Eh |
| One Electron Energy | -7450.26292120 | Eh |
| Two Electron Energy | 3208.83826814 | Eh |
| Potential Energy | -3171.38404970 | Eh |
| Kinetic Energy | 1582.80700579 | Eh |
| Virial Ratio | 2.00364545 | |
| Dispersion correction | -0.026753228 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.63669 | 36.61653 | -1.02016 |
| y | 7.33144 | -6.48023 | 0.85121 |
| z | 0.67389 | -1.47015 | -0.79626 |
| μ [Debye] | 3.93718 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57704391 | Eh |
| Final Single Point Energy | -1588.60379714 | |
| CPCM Dielectric | -0.03798884 | Eh |
| Nuclear Repulsion | 2652.84760914 | Eh |
| Dispersion correction | -0.026753228 | Eh |
Report data
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