GENERAL INFO
| Title: | benthiavalicarb_CONF165_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399385 |
| 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 | 1.728807 |
| S1 | C15 | 1.753190 |
| F2 | C25 | 1.341187 |
| O3 | C11 | 1.222666 |
| O4 | C17 | 1.333971 |
| O4 | C20 | 1.442889 |
| O5 | C17 | 1.216233 |
| N6 | C17 | 1.346690 |
| N6 | C10 | 1.443664 |
| N6 | H36 | 1.009632 |
| N7 | H37 | 1.009255 |
| N7 | C12 | 1.439530 |
| N7 | C11 | 1.341348 |
| N8 | C19 | 1.375442 |
| N8 | C15 | 1.280332 |
| C9 | C13 | 1.524788 |
| C9 | C14 | 1.523574 |
| C9 | H28 | 1.095708 |
| C9 | C10 | 1.536679 |
| C10 | C11 | 1.526745 |
| C10 | H27 | 1.091725 |
| C12 | H29 | 1.091779 |
| C12 | C16 | 1.526603 |
| C12 | C15 | 1.507179 |
| C13 | H32 | 1.090895 |
| C13 | H30 | 1.090653 |
| C13 | H31 | 1.092841 |
| C14 | H35 | 1.091140 |
| C14 | H33 | 1.092426 |
| C14 | H34 | 1.090488 |
| C16 | H39 | 1.089554 |
| C16 | H38 | 1.090884 |
| C16 | H40 | 1.089414 |
| C18 | C19 | 1.402879 |
| C18 | C21 | 1.389193 |
| C19 | C22 | 1.393671 |
| C20 | H41 | 1.092491 |
| C20 | C24 | 1.515949 |
| C20 | C23 | 1.513655 |
| C21 | H42 | 1.082161 |
| C21 | C25 | 1.376720 |
| C22 | H43 | 1.082097 |
| C22 | C26 | 1.380336 |
| C23 | H46 | 1.091479 |
| C23 | H44 | 1.090682 |
| C23 | H45 | 1.090083 |
| C24 | H48 | 1.090060 |
| C24 | H47 | 1.091648 |
| C24 | H49 | 1.090826 |
| C25 | C26 | 1.391984 |
| C26 | H50 | 1.082030 |
Solvation input
| CPCM Dielectric | -0.03751289Eh |
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 | -1588.57881012 | Eh |
| Nuclear Repulsion | 2486.45021510 | Eh |
| Electronic Energy | -4075.02902522 | Eh |
| One Electron Energy | -7117.01994113 | Eh |
| Two Electron Energy | 3041.99091591 | Eh |
| Potential Energy | -3171.37275295 | Eh |
| Kinetic Energy | 1582.79394283 | Eh |
| Virial Ratio | 2.00365485 | |
| Dispersion correction | -0.024648697 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.68405 | 45.52765 | -0.15640 |
| y | 31.94468 | -32.09053 | -0.14584 |
| z | 7.53230 | -6.69605 | 0.83626 |
| μ [Debye] | 2.19400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57881012 | Eh |
| Final Single Point Energy | -1588.60345882 | |
| CPCM Dielectric | -0.03751289 | Eh |
| Nuclear Repulsion | 2486.4502151 | Eh |
| Dispersion correction | -0.024648697 | Eh |
Report data
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