GENERAL INFO
| Title: | benthiavalicarb_CONF453_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399348 |
| 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 | 1.729352 |
| S1 | C15 | 1.748821 |
| F2 | C25 | 1.340844 |
| O3 | C11 | 1.223441 |
| O4 | C20 | 1.442515 |
| O4 | C17 | 1.332416 |
| O5 | C17 | 1.213486 |
| N6 | H36 | 1.010081 |
| N6 | C17 | 1.352493 |
| N6 | C10 | 1.440133 |
| N7 | C11 | 1.339074 |
| N7 | C12 | 1.440437 |
| N7 | H37 | 1.008401 |
| N8 | C19 | 1.374892 |
| N8 | C15 | 1.281554 |
| C9 | C10 | 1.536875 |
| C9 | H28 | 1.092339 |
| C9 | C14 | 1.525109 |
| C9 | C13 | 1.523668 |
| C10 | H27 | 1.093964 |
| C10 | C11 | 1.532697 |
| C12 | C16 | 1.529211 |
| C12 | C15 | 1.503248 |
| C12 | H29 | 1.091791 |
| C13 | H32 | 1.091022 |
| C13 | H30 | 1.091761 |
| C13 | H31 | 1.091947 |
| C14 | H34 | 1.093008 |
| C14 | H33 | 1.091175 |
| C14 | H35 | 1.091724 |
| C16 | H38 | 1.090426 |
| C16 | H39 | 1.090295 |
| C16 | H40 | 1.089763 |
| C18 | C19 | 1.403498 |
| C18 | C21 | 1.389069 |
| C19 | C22 | 1.393911 |
| C20 | C23 | 1.516838 |
| C20 | C24 | 1.513343 |
| C20 | H41 | 1.092585 |
| C21 | H42 | 1.082193 |
| C21 | C25 | 1.376645 |
| C22 | H43 | 1.082176 |
| C22 | C26 | 1.379753 |
| C23 | H46 | 1.091515 |
| C23 | H45 | 1.090482 |
| C23 | H44 | 1.090078 |
| C24 | H49 | 1.091636 |
| C24 | H47 | 1.090715 |
| C24 | H48 | 1.089739 |
| C25 | C26 | 1.392072 |
| C26 | H50 | 1.082063 |
Solvation input
| CPCM Dielectric | -0.03780964Eh |
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 | -1588.57938944 | Eh |
| Nuclear Repulsion | 2569.49473111 | Eh |
| Electronic Energy | -4158.07412055 | Eh |
| One Electron Energy | -7282.48477593 | Eh |
| Two Electron Energy | 3124.41065538 | Eh |
| Potential Energy | -3171.37473901 | Eh |
| Kinetic Energy | 1582.79534957 | Eh |
| Virial Ratio | 2.00365432 | |
| Dispersion correction | -0.025571010 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -42.61168 | 42.84855 | 0.23686 |
| y | 16.97616 | -16.38780 | 0.58836 |
| z | 13.32900 | -10.95928 | 2.36972 |
| μ [Debye] | 6.23535 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57938944 | Eh |
| Final Single Point Energy | -1588.60496045 | |
| CPCM Dielectric | -0.03780964 | Eh |
| Nuclear Repulsion | 2569.49473111 | Eh |
| Dispersion correction | -0.025571010 | Eh |
Report data
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