GENERAL INFO
| Title: | benthiavalicarb_CONF354_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399358 |
| 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 | 1.729240 |
| S1 | C15 | 1.751556 |
| F2 | C25 | 1.341078 |
| O3 | C11 | 1.221876 |
| O4 | C17 | 1.334671 |
| O4 | C20 | 1.441206 |
| O5 | C17 | 1.216310 |
| N6 | C10 | 1.437207 |
| N6 | H36 | 1.009750 |
| N6 | C17 | 1.346006 |
| N7 | H37 | 1.010218 |
| N7 | C12 | 1.441006 |
| N7 | C11 | 1.341533 |
| N8 | C19 | 1.375553 |
| N8 | C15 | 1.280912 |
| C9 | C14 | 1.523527 |
| C9 | C10 | 1.545228 |
| C9 | C13 | 1.522785 |
| C9 | H28 | 1.094667 |
| C10 | H27 | 1.092418 |
| C10 | C11 | 1.527250 |
| C12 | H29 | 1.091910 |
| C12 | C15 | 1.503361 |
| C12 | C16 | 1.528266 |
| C13 | H31 | 1.090923 |
| C13 | H32 | 1.091312 |
| C13 | H30 | 1.091343 |
| C14 | H33 | 1.090788 |
| C14 | H35 | 1.091549 |
| C14 | H34 | 1.090840 |
| C16 | H38 | 1.090451 |
| C16 | H40 | 1.089644 |
| C16 | H39 | 1.090347 |
| C18 | C21 | 1.389173 |
| C18 | C19 | 1.402799 |
| C19 | C22 | 1.393473 |
| C20 | C23 | 1.516404 |
| C20 | H41 | 1.092579 |
| C20 | C24 | 1.513794 |
| C21 | H42 | 1.082063 |
| C21 | C25 | 1.376775 |
| C22 | H43 | 1.081885 |
| C22 | C26 | 1.380290 |
| C23 | H45 | 1.090649 |
| C23 | H44 | 1.089795 |
| C23 | H46 | 1.091531 |
| C24 | H49 | 1.090716 |
| C24 | H48 | 1.091476 |
| C24 | H47 | 1.090110 |
| C25 | C26 | 1.391988 |
| C26 | H50 | 1.081918 |
Solvation input
| CPCM Dielectric | -0.03574414Eh |
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 | -1588.57925521 | Eh |
| Nuclear Repulsion | 2468.31818901 | Eh |
| Electronic Energy | -4056.89744423 | Eh |
| One Electron Energy | -7080.36919104 | Eh |
| Two Electron Energy | 3023.47174681 | Eh |
| Potential Energy | -3171.37723988 | Eh |
| Kinetic Energy | 1582.79798466 | Eh |
| Virial Ratio | 2.00365256 | |
| Dispersion correction | -0.023877864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.91240 | 48.61930 | 0.70690 |
| y | 28.45037 | -28.67004 | -0.21967 |
| z | 5.90980 | -5.83126 | 0.07855 |
| μ [Debye] | 1.89212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57925521 | Eh |
| Final Single Point Energy | -1588.60313308 | |
| CPCM Dielectric | -0.03574414 | Eh |
| Nuclear Repulsion | 2468.31818901 | Eh |
| Dispersion correction | -0.023877864 | Eh |
Report data
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