GENERAL INFO
| Title: | benthiavalicarb_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399310 |
| 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 | 1.752566 |
| S1 | C18 | 1.726978 |
| F2 | C25 | 1.341609 |
| O3 | C11 | 1.219561 |
| O4 | C20 | 1.443498 |
| O4 | C17 | 1.330325 |
| O5 | C17 | 1.217742 |
| N6 | C10 | 1.447458 |
| N6 | H36 | 1.010280 |
| N6 | C17 | 1.347804 |
| N7 | H37 | 1.011290 |
| N7 | C11 | 1.348142 |
| N7 | C12 | 1.443937 |
| N8 | C15 | 1.280210 |
| N8 | C19 | 1.374824 |
| C9 | C13 | 1.525586 |
| C9 | C14 | 1.523938 |
| C9 | H28 | 1.094862 |
| C9 | C10 | 1.529058 |
| C10 | H27 | 1.092842 |
| C10 | C11 | 1.532573 |
| C12 | C15 | 1.503601 |
| C12 | C16 | 1.522469 |
| C12 | H29 | 1.092682 |
| C13 | H32 | 1.090761 |
| C13 | H31 | 1.092937 |
| C13 | H30 | 1.090597 |
| C14 | H33 | 1.092722 |
| C14 | H34 | 1.090029 |
| C14 | H35 | 1.090979 |
| C16 | H38 | 1.090722 |
| C16 | H39 | 1.088269 |
| C16 | H40 | 1.089557 |
| C18 | C21 | 1.389401 |
| C18 | C19 | 1.404463 |
| C19 | C22 | 1.393904 |
| C20 | H41 | 1.092847 |
| C20 | C23 | 1.513189 |
| C20 | C24 | 1.515177 |
| C21 | C25 | 1.375873 |
| C21 | H42 | 1.082251 |
| C22 | C26 | 1.380338 |
| C22 | H43 | 1.082067 |
| C23 | H46 | 1.090836 |
| C23 | H45 | 1.091614 |
| C23 | H44 | 1.089904 |
| C24 | H48 | 1.090694 |
| C24 | H49 | 1.091520 |
| C24 | H47 | 1.089783 |
| C25 | C26 | 1.392154 |
| C26 | H50 | 1.082107 |
Solvation input
| CPCM Dielectric | -0.03395883Eh |
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 | -1588.57838683 | Eh |
| Nuclear Repulsion | 2527.90496150 | Eh |
| Electronic Energy | -4116.48334833 | Eh |
| One Electron Energy | -7199.47503751 | Eh |
| Two Electron Energy | 3082.99168918 | Eh |
| Potential Energy | -3171.39427635 | Eh |
| Kinetic Energy | 1582.81588951 | Eh |
| Virial Ratio | 2.00364066 | |
| Dispersion correction | -0.024559728 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.28068 | 43.20519 | -1.07549 |
| y | 24.68471 | -23.25590 | 1.42881 |
| z | 9.71434 | -9.39840 | 0.31594 |
| μ [Debye] | 4.61599 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57838683 | Eh |
| Final Single Point Energy | -1588.60294656 | |
| CPCM Dielectric | -0.03395883 | Eh |
| Nuclear Repulsion | 2527.9049615 | Eh |
| Dispersion correction | -0.024559728 | Eh |
Report data
This HTML file
