GENERAL INFO
| Title: | benthiavalicarb_CONF749_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399308 |
| 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 | 1.727280 |
| S1 | C15 | 1.749581 |
| F2 | C25 | 1.341553 |
| O3 | C11 | 1.220923 |
| O4 | C17 | 1.331052 |
| O4 | C20 | 1.444108 |
| O5 | C17 | 1.214121 |
| N6 | H36 | 1.009245 |
| N6 | C10 | 1.443286 |
| N6 | C17 | 1.351608 |
| N7 | H37 | 1.010863 |
| N7 | C11 | 1.347113 |
| N7 | C12 | 1.443842 |
| N8 | C19 | 1.374748 |
| N8 | C15 | 1.281169 |
| C9 | C10 | 1.544026 |
| C9 | H28 | 1.095372 |
| C9 | C14 | 1.523845 |
| C9 | C13 | 1.526147 |
| C10 | H27 | 1.093339 |
| C10 | C11 | 1.528545 |
| C12 | C15 | 1.504655 |
| C12 | H29 | 1.093063 |
| C12 | C16 | 1.522813 |
| C13 | H32 | 1.091999 |
| C13 | H31 | 1.090864 |
| C13 | H30 | 1.091760 |
| C14 | H35 | 1.090063 |
| C14 | H33 | 1.091064 |
| C14 | H34 | 1.090773 |
| C16 | H40 | 1.088313 |
| C16 | H39 | 1.091014 |
| C16 | H38 | 1.089591 |
| C18 | C21 | 1.389922 |
| C18 | C19 | 1.404233 |
| C19 | C22 | 1.394263 |
| C20 | H41 | 1.092843 |
| C20 | C23 | 1.515817 |
| C20 | C24 | 1.514014 |
| C21 | C25 | 1.376008 |
| C21 | H42 | 1.082483 |
| C22 | H43 | 1.082103 |
| C22 | C26 | 1.380049 |
| C23 | H45 | 1.089294 |
| C23 | H46 | 1.090740 |
| C23 | H44 | 1.091569 |
| C24 | H48 | 1.091500 |
| C24 | H49 | 1.090685 |
| C24 | H47 | 1.090032 |
| C25 | C26 | 1.392251 |
| C26 | H50 | 1.082137 |
Solvation input
| CPCM Dielectric | -0.04298246Eh |
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 | -1588.57707546 | Eh |
| Nuclear Repulsion | 2625.18211912 | Eh |
| Electronic Energy | -4213.75919458 | Eh |
| One Electron Energy | -7394.25591304 | Eh |
| Two Electron Energy | 3180.49671846 | Eh |
| Potential Energy | -3171.37473173 | Eh |
| Kinetic Energy | 1582.79765627 | Eh |
| Virial Ratio | 2.00365139 | |
| Dispersion correction | -0.026807650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.60816 | 37.11927 | -1.48889 |
| y | 5.01410 | -4.02835 | 0.98575 |
| z | 13.30520 | -10.33462 | 2.97058 |
| μ [Debye] | 8.80976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57707546 | Eh |
| Final Single Point Energy | -1588.60388311 | |
| CPCM Dielectric | -0.04298246 | Eh |
| Nuclear Repulsion | 2625.18211912 | Eh |
| Dispersion correction | -0.026807650 | Eh |
Report data
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