GENERAL INFO
| Title: | benthiavalicarb_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399389 |
| 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 | C15 | 1.751734 |
| S1 | C18 | 1.727697 |
| F2 | C25 | 1.341257 |
| O3 | C11 | 1.221122 |
| O4 | C17 | 1.331427 |
| O4 | C20 | 1.443860 |
| O5 | C17 | 1.217286 |
| N6 | C17 | 1.347964 |
| N6 | H36 | 1.009993 |
| N6 | C10 | 1.448169 |
| N7 | H37 | 1.009637 |
| N7 | C11 | 1.344878 |
| N7 | C12 | 1.445907 |
| N8 | C15 | 1.279937 |
| N8 | C19 | 1.375638 |
| C9 | H28 | 1.095215 |
| C9 | C10 | 1.530041 |
| C9 | C14 | 1.524143 |
| C9 | C13 | 1.525413 |
| C10 | H27 | 1.093448 |
| C10 | C11 | 1.531171 |
| C12 | C15 | 1.500954 |
| C12 | H29 | 1.093420 |
| C12 | C16 | 1.523087 |
| C13 | H32 | 1.092539 |
| C13 | H30 | 1.090825 |
| C13 | H31 | 1.090376 |
| C14 | H35 | 1.090136 |
| C14 | H34 | 1.092613 |
| C14 | H33 | 1.091038 |
| C16 | H40 | 1.090555 |
| C16 | H39 | 1.088556 |
| C16 | H38 | 1.090914 |
| C18 | C21 | 1.388884 |
| C18 | C19 | 1.404292 |
| C19 | C22 | 1.393795 |
| C20 | C24 | 1.513651 |
| C20 | H41 | 1.092373 |
| C20 | C23 | 1.516199 |
| C21 | C25 | 1.376438 |
| C21 | H42 | 1.082097 |
| C22 | C26 | 1.380590 |
| C22 | H43 | 1.082059 |
| C23 | H44 | 1.090324 |
| C23 | H46 | 1.091510 |
| C23 | H45 | 1.090719 |
| C24 | H47 | 1.090703 |
| C24 | H48 | 1.090183 |
| C24 | H49 | 1.091467 |
| C25 | C26 | 1.391611 |
| C26 | H50 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03711907Eh |
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 | -1588.57923789 | Eh |
| Nuclear Repulsion | 2550.48682124 | Eh |
| Electronic Energy | -4139.06605913 | Eh |
| One Electron Energy | -7245.27778208 | Eh |
| Two Electron Energy | 3106.21172295 | Eh |
| Potential Energy | -3171.38910825 | Eh |
| Kinetic Energy | 1582.80987037 | Eh |
| Virial Ratio | 2.00364502 | |
| Dispersion correction | -0.025154023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -41.75453 | 40.52894 | -1.22559 |
| y | 25.01346 | -23.47006 | 1.54340 |
| z | 9.24140 | -9.44227 | -0.20087 |
| μ [Debye] | 5.03539 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57923789 | Eh |
| Final Single Point Energy | -1588.60439191 | |
| CPCM Dielectric | -0.03711907 | Eh |
| Nuclear Repulsion | 2550.48682124 | Eh |
| Dispersion correction | -0.025154023 | Eh |
Report data
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