GENERAL INFO
| Title: | benthiavalicarb_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399362 |
| 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 | 1.729078 |
| S1 | C15 | 1.750419 |
| F2 | C25 | 1.340702 |
| O3 | C11 | 1.221828 |
| O4 | C17 | 1.333383 |
| O4 | C20 | 1.442347 |
| O5 | C17 | 1.216587 |
| N6 | C17 | 1.346659 |
| N6 | C10 | 1.437422 |
| N6 | H36 | 1.009536 |
| N7 | H37 | 1.009765 |
| N7 | C12 | 1.440017 |
| N7 | C11 | 1.342038 |
| N8 | C19 | 1.375469 |
| N8 | C15 | 1.281038 |
| C9 | H28 | 1.094936 |
| C9 | C10 | 1.545643 |
| C9 | C14 | 1.523650 |
| C9 | C13 | 1.523098 |
| C10 | H27 | 1.092111 |
| C10 | C11 | 1.526280 |
| C12 | H29 | 1.091589 |
| C12 | C16 | 1.527631 |
| C12 | C15 | 1.504639 |
| C13 | H32 | 1.091507 |
| C13 | H31 | 1.091174 |
| C13 | H30 | 1.091171 |
| C14 | H35 | 1.091886 |
| C14 | H34 | 1.091085 |
| C14 | H33 | 1.091077 |
| C16 | H38 | 1.090340 |
| C16 | H40 | 1.090562 |
| C16 | H39 | 1.089532 |
| C18 | C19 | 1.402530 |
| C18 | C21 | 1.389079 |
| C19 | C22 | 1.393357 |
| C20 | H41 | 1.092655 |
| C20 | C24 | 1.513674 |
| C20 | C23 | 1.515896 |
| C21 | H42 | 1.082197 |
| C21 | C25 | 1.376678 |
| C22 | H43 | 1.081913 |
| C22 | C26 | 1.379852 |
| C23 | H44 | 1.089691 |
| C23 | H45 | 1.090669 |
| C23 | H46 | 1.091583 |
| C24 | H47 | 1.090669 |
| C24 | H49 | 1.091447 |
| C24 | H48 | 1.090181 |
| C25 | C26 | 1.391961 |
| C26 | H50 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.03597050Eh |
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 | -1588.57897219 | Eh |
| Nuclear Repulsion | 2476.98140946 | Eh |
| Electronic Energy | -4065.56038165 | Eh |
| One Electron Energy | -7097.73442591 | Eh |
| Two Electron Energy | 3032.17404426 | Eh |
| Potential Energy | -3171.38526501 | Eh |
| Kinetic Energy | 1582.80629281 | Eh |
| Virial Ratio | 2.00364712 | |
| Dispersion correction | -0.024040267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.89241 | 47.54819 | 0.65579 |
| y | 27.29846 | -27.65583 | -0.35737 |
| z | 7.45157 | -7.19495 | 0.25662 |
| μ [Debye] | 2.00725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57897219 | Eh |
| Final Single Point Energy | -1588.60301246 | |
| CPCM Dielectric | -0.0359705 | Eh |
| Nuclear Repulsion | 2476.98140946 | Eh |
| Dispersion correction | -0.024040267 | Eh |
Report data
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