GENERAL INFO
| Title: | benthiavalicarb_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399378 |
| 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 | 1.728877 |
| S1 | C15 | 1.754363 |
| F2 | C25 | 1.341605 |
| O3 | C11 | 1.223263 |
| O4 | C20 | 1.442722 |
| O4 | C17 | 1.334252 |
| O5 | C17 | 1.216262 |
| N6 | C17 | 1.346795 |
| N6 | C10 | 1.444182 |
| N6 | H36 | 1.009822 |
| N7 | C12 | 1.440424 |
| N7 | C11 | 1.340501 |
| N7 | H37 | 1.009395 |
| N8 | C15 | 1.279601 |
| N8 | C19 | 1.375210 |
| C9 | C10 | 1.537511 |
| C9 | C14 | 1.524382 |
| C9 | H28 | 1.095747 |
| C9 | C13 | 1.524737 |
| C10 | H27 | 1.091450 |
| C10 | C11 | 1.526755 |
| C12 | C15 | 1.506925 |
| C12 | H29 | 1.093465 |
| C12 | C16 | 1.525729 |
| C13 | H30 | 1.090925 |
| C13 | H32 | 1.093174 |
| C13 | H31 | 1.091106 |
| C14 | H35 | 1.090538 |
| C14 | H33 | 1.091412 |
| C14 | H34 | 1.092654 |
| C16 | H39 | 1.090709 |
| C16 | H40 | 1.088851 |
| C16 | H38 | 1.089899 |
| C18 | C21 | 1.389146 |
| C18 | C19 | 1.403224 |
| C19 | C22 | 1.393575 |
| C20 | C24 | 1.513701 |
| C20 | H41 | 1.092374 |
| C20 | C23 | 1.516112 |
| C21 | H42 | 1.082177 |
| C21 | C25 | 1.376913 |
| C22 | H43 | 1.082141 |
| C22 | C26 | 1.380433 |
| C23 | H44 | 1.090700 |
| C23 | H46 | 1.090134 |
| C23 | H45 | 1.091588 |
| C24 | H48 | 1.091399 |
| C24 | H47 | 1.090067 |
| C24 | H49 | 1.090902 |
| C25 | C26 | 1.391806 |
| C26 | H50 | 1.082105 |
Solvation input
| CPCM Dielectric | -0.03902004Eh |
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 | -1588.57918523 | Eh |
| Nuclear Repulsion | 2496.62542068 | Eh |
| Electronic Energy | -4085.20460592 | Eh |
| One Electron Energy | -7137.69043656 | Eh |
| Two Electron Energy | 3052.48583065 | Eh |
| Potential Energy | -3171.36446167 | Eh |
| Kinetic Energy | 1582.78527644 | Eh |
| Virial Ratio | 2.00366058 | |
| Dispersion correction | -0.024708247 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -49.94239 | 49.15737 | -0.78502 |
| y | 20.61699 | -21.35610 | -0.73912 |
| z | 9.94503 | -10.17276 | -0.22773 |
| μ [Debye] | 2.80107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57918523 | Eh |
| Final Single Point Energy | -1588.60389348 | |
| CPCM Dielectric | -0.03902004 | Eh |
| Nuclear Repulsion | 2496.62542068 | Eh |
| Dispersion correction | -0.024708247 | Eh |
Report data
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