GENERAL INFO
| Title: | benthiavalicarb_CONF650_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399329 |
| 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 | 1.729192 |
| S1 | C15 | 1.748594 |
| F2 | C25 | 1.342301 |
| O3 | C11 | 1.220981 |
| O4 | C20 | 1.443937 |
| O4 | C17 | 1.331404 |
| O5 | C17 | 1.214116 |
| N6 | C17 | 1.352290 |
| N6 | H36 | 1.009620 |
| N6 | C10 | 1.440363 |
| N7 | C12 | 1.443581 |
| N7 | C11 | 1.345354 |
| N7 | H37 | 1.010868 |
| N8 | C15 | 1.281403 |
| N8 | C19 | 1.373741 |
| C9 | C10 | 1.540941 |
| C9 | H28 | 1.092531 |
| C9 | C14 | 1.526262 |
| C9 | C13 | 1.523495 |
| C10 | H27 | 1.093422 |
| C10 | C11 | 1.529921 |
| C12 | C16 | 1.522641 |
| C12 | C15 | 1.504446 |
| C12 | H29 | 1.093098 |
| C13 | H32 | 1.091597 |
| C13 | H30 | 1.092006 |
| C13 | H31 | 1.090943 |
| C14 | H34 | 1.090559 |
| C14 | H33 | 1.091453 |
| C14 | H35 | 1.092894 |
| C16 | H40 | 1.088189 |
| C16 | H39 | 1.091052 |
| C16 | H38 | 1.089882 |
| C18 | C21 | 1.390712 |
| C18 | C19 | 1.404646 |
| C19 | C22 | 1.394249 |
| C20 | C23 | 1.515981 |
| C20 | H41 | 1.092716 |
| C20 | C24 | 1.513676 |
| C21 | C25 | 1.376603 |
| C21 | H42 | 1.082420 |
| C22 | C26 | 1.379936 |
| C22 | H43 | 1.082171 |
| C23 | H45 | 1.090619 |
| C23 | H44 | 1.089781 |
| C23 | H46 | 1.091788 |
| C24 | H48 | 1.091877 |
| C24 | H47 | 1.090061 |
| C24 | H49 | 1.091032 |
| C25 | C26 | 1.392483 |
| C26 | H50 | 1.082132 |
Solvation input
| CPCM Dielectric | -0.04201369Eh |
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 | -1588.58031406 | Eh |
| Nuclear Repulsion | 2598.45030033 | Eh |
| Electronic Energy | -4187.03061438 | Eh |
| One Electron Energy | -7340.60458334 | Eh |
| Two Electron Energy | 3153.57396896 | Eh |
| Potential Energy | -3171.36083371 | Eh |
| Kinetic Energy | 1582.78051965 | Eh |
| Virial Ratio | 2.00366431 | |
| Dispersion correction | -0.025841147 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.27512 | 40.62042 | -1.65470 |
| y | 11.17879 | -9.97455 | 1.20424 |
| z | 15.65154 | -12.93760 | 2.71394 |
| μ [Debye] | 8.63977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.58031406 | Eh |
| Final Single Point Energy | -1588.6061552 | |
| CPCM Dielectric | -0.04201369 | Eh |
| Nuclear Repulsion | 2598.45030033 | Eh |
| Dispersion correction | -0.025841147 | Eh |
Report data
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