GENERAL INFO
| Title: | benthiavalicarb_CONF553_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399343 |
| 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 | 1.753256 |
| S1 | C18 | 1.729482 |
| F2 | C25 | 1.341531 |
| O3 | C11 | 1.222227 |
| O4 | C20 | 1.444630 |
| O4 | C17 | 1.330997 |
| O5 | C17 | 1.215100 |
| N6 | H36 | 1.009939 |
| N6 | C17 | 1.350038 |
| N6 | C10 | 1.440971 |
| N7 | H37 | 1.009221 |
| N7 | C11 | 1.341847 |
| N7 | C12 | 1.438990 |
| N8 | C19 | 1.374908 |
| N8 | C15 | 1.279900 |
| C9 | C14 | 1.525720 |
| C9 | C10 | 1.539952 |
| C9 | H28 | 1.093239 |
| C9 | C13 | 1.524773 |
| C10 | C11 | 1.528873 |
| C10 | H27 | 1.093544 |
| C12 | C16 | 1.525390 |
| C12 | C15 | 1.508669 |
| C12 | H29 | 1.092755 |
| C13 | H30 | 1.090920 |
| C13 | H31 | 1.091442 |
| C13 | H32 | 1.091958 |
| C14 | H33 | 1.092920 |
| C14 | H34 | 1.090482 |
| C14 | H35 | 1.090877 |
| C16 | H39 | 1.090995 |
| C16 | H40 | 1.089384 |
| C16 | H38 | 1.089866 |
| C18 | C21 | 1.389643 |
| C18 | C19 | 1.403253 |
| C19 | C22 | 1.393587 |
| C20 | H41 | 1.092631 |
| C20 | C23 | 1.516150 |
| C20 | C24 | 1.513386 |
| C21 | C25 | 1.377042 |
| C21 | H42 | 1.082093 |
| C22 | C26 | 1.380135 |
| C22 | H43 | 1.082080 |
| C23 | H44 | 1.090862 |
| C23 | H46 | 1.090282 |
| C23 | H45 | 1.091859 |
| C24 | H47 | 1.091762 |
| C24 | H48 | 1.090968 |
| C24 | H49 | 1.090205 |
| C25 | C26 | 1.391784 |
| C26 | H50 | 1.082075 |
Solvation input
| CPCM Dielectric | -0.04703817Eh |
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 | -1588.57885780 | Eh |
| Nuclear Repulsion | 2613.62278903 | Eh |
| Electronic Energy | -4202.20164683 | Eh |
| One Electron Energy | -7372.22374621 | Eh |
| Two Electron Energy | 3170.02209938 | Eh |
| Potential Energy | -3171.36613418 | Eh |
| Kinetic Energy | 1582.78727638 | Eh |
| Virial Ratio | 2.00365910 | |
| Dispersion correction | -0.026676169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.51432 | 41.88795 | -1.62637 |
| y | 16.80183 | -16.30622 | 0.49561 |
| z | 13.79150 | -10.83556 | 2.95594 |
| μ [Debye] | 8.66759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.5788578 | Eh |
| Final Single Point Energy | -1588.60553397 | |
| CPCM Dielectric | -0.04703817 | Eh |
| Nuclear Repulsion | 2613.62278903 | Eh |
| Dispersion correction | -0.026676169 | Eh |
Report data
This HTML file
