GENERAL INFO
| Title: | benthiavalicarb_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399325 |
| 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 | 1.752036 |
| S1 | C18 | 1.728865 |
| F2 | C25 | 1.341856 |
| O3 | C11 | 1.219750 |
| O4 | C17 | 1.330345 |
| O4 | C20 | 1.444159 |
| O5 | C17 | 1.217888 |
| N6 | C17 | 1.347823 |
| N6 | C10 | 1.448450 |
| N6 | H36 | 1.010226 |
| N7 | H37 | 1.011861 |
| N7 | C11 | 1.349130 |
| N7 | C12 | 1.444916 |
| N8 | C19 | 1.374866 |
| N8 | C15 | 1.280356 |
| C9 | C10 | 1.528987 |
| C9 | H28 | 1.094997 |
| C9 | C13 | 1.525169 |
| C9 | C14 | 1.524310 |
| C10 | H27 | 1.093088 |
| C10 | C11 | 1.532751 |
| C12 | C15 | 1.501964 |
| C12 | C16 | 1.522821 |
| C12 | H29 | 1.093112 |
| C13 | H30 | 1.092607 |
| C13 | H32 | 1.090535 |
| C13 | H31 | 1.090762 |
| C14 | H33 | 1.089955 |
| C14 | H34 | 1.091072 |
| C14 | H35 | 1.092756 |
| C16 | H39 | 1.090642 |
| C16 | H40 | 1.088389 |
| C16 | H38 | 1.089694 |
| C18 | C21 | 1.390077 |
| C18 | C19 | 1.403929 |
| C19 | C22 | 1.393984 |
| C20 | H41 | 1.092560 |
| C20 | C23 | 1.513023 |
| C20 | C24 | 1.515870 |
| C21 | C25 | 1.376478 |
| C21 | H42 | 1.082271 |
| C22 | H43 | 1.081972 |
| C22 | C26 | 1.380035 |
| C23 | H46 | 1.090618 |
| C23 | H45 | 1.091525 |
| C23 | H44 | 1.090172 |
| C24 | H47 | 1.090762 |
| C24 | H49 | 1.089950 |
| C24 | H48 | 1.091556 |
| C25 | C26 | 1.392049 |
| C26 | H50 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03344402Eh |
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 | -1588.57879433 | Eh |
| Nuclear Repulsion | 2518.64467457 | Eh |
| Electronic Energy | -4107.22346889 | Eh |
| One Electron Energy | -7180.96009576 | Eh |
| Two Electron Energy | 3073.73662687 | Eh |
| Potential Energy | -3171.37828035 | Eh |
| Kinetic Energy | 1582.79948603 | Eh |
| Virial Ratio | 2.00365132 | |
| Dispersion correction | -0.024397260 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -45.61626 | 44.55378 | -1.06248 |
| y | 24.72887 | -23.30639 | 1.42248 |
| z | 9.51631 | -9.35387 | 0.16244 |
| μ [Debye] | 4.53175 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57879433 | Eh |
| Final Single Point Energy | -1588.60319159 | |
| CPCM Dielectric | -0.03344402 | Eh |
| Nuclear Repulsion | 2518.64467457 | Eh |
| Dispersion correction | -0.024397260 | Eh |
Report data
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