GENERAL INFO
| Title: | benthiavalicarb_CONF645_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399331 |
| 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 | 1.748465 |
| S1 | C18 | 1.730008 |
| F2 | C25 | 1.340384 |
| O3 | C11 | 1.224446 |
| O4 | C17 | 1.332540 |
| O4 | C20 | 1.442414 |
| O5 | C17 | 1.213932 |
| N6 | H36 | 1.009943 |
| N6 | C17 | 1.351360 |
| N6 | C10 | 1.439923 |
| N7 | H37 | 1.008748 |
| N7 | C11 | 1.336760 |
| N7 | C12 | 1.441388 |
| N8 | C15 | 1.281481 |
| N8 | C19 | 1.374527 |
| C9 | C14 | 1.525373 |
| C9 | C10 | 1.537015 |
| C9 | H28 | 1.092396 |
| C9 | C13 | 1.522723 |
| C10 | H27 | 1.093627 |
| C10 | C11 | 1.530953 |
| C12 | C15 | 1.501462 |
| C12 | H29 | 1.093782 |
| C12 | C16 | 1.528683 |
| C13 | H30 | 1.091109 |
| C13 | H31 | 1.091799 |
| C13 | H32 | 1.091806 |
| C14 | H34 | 1.093012 |
| C14 | H33 | 1.090837 |
| C14 | H35 | 1.091857 |
| C16 | H39 | 1.090534 |
| C16 | H38 | 1.090157 |
| C16 | H40 | 1.089457 |
| C18 | C21 | 1.389124 |
| C18 | C19 | 1.402636 |
| C19 | C22 | 1.393254 |
| C20 | H41 | 1.092344 |
| C20 | C23 | 1.513377 |
| C20 | C24 | 1.515520 |
| C21 | C25 | 1.377006 |
| C21 | H42 | 1.082271 |
| C22 | C26 | 1.379740 |
| C22 | H43 | 1.082296 |
| C23 | H46 | 1.089876 |
| C23 | H44 | 1.091506 |
| C23 | H45 | 1.091200 |
| C24 | H48 | 1.091651 |
| C24 | H47 | 1.090685 |
| C24 | H49 | 1.090239 |
| C25 | C26 | 1.391880 |
| C26 | H50 | 1.082121 |
Solvation input
| CPCM Dielectric | -0.03756558Eh |
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 | -1588.57975139 | Eh |
| Nuclear Repulsion | 2566.56832489 | Eh |
| Electronic Energy | -4155.14807629 | Eh |
| One Electron Energy | -7276.49570532 | Eh |
| Two Electron Energy | 3121.34762903 | Eh |
| Potential Energy | -3171.38685767 | Eh |
| Kinetic Energy | 1582.80710628 | Eh |
| Virial Ratio | 2.00364709 | |
| Dispersion correction | -0.025280349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.58717 | 44.23148 | 0.64431 |
| y | 17.67207 | -17.05228 | 0.61978 |
| z | 12.18467 | -9.96901 | 2.21566 |
| μ [Debye] | 6.07293 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57975139 | Eh |
| Final Single Point Energy | -1588.60503174 | |
| CPCM Dielectric | -0.03756558 | Eh |
| Nuclear Repulsion | 2566.56832489 | Eh |
| Dispersion correction | -0.025280349 | Eh |
Report data
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