GENERAL INFO
| Title: | benthiavalicarb_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399366 |
| 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 | 1.752407 |
| S1 | C18 | 1.729411 |
| F2 | C25 | 1.341188 |
| O3 | C11 | 1.221719 |
| O4 | C17 | 1.334121 |
| O4 | C20 | 1.441243 |
| O5 | C17 | 1.216519 |
| N6 | C17 | 1.345757 |
| N6 | C10 | 1.438214 |
| N6 | H36 | 1.009817 |
| N7 | C12 | 1.440295 |
| N7 | C11 | 1.343450 |
| N7 | H37 | 1.010416 |
| N8 | C15 | 1.280371 |
| N8 | C19 | 1.374630 |
| C9 | C13 | 1.523579 |
| C9 | C10 | 1.546732 |
| C9 | C14 | 1.523781 |
| C9 | H28 | 1.095075 |
| C10 | H27 | 1.092586 |
| C10 | C11 | 1.524821 |
| C12 | C15 | 1.508729 |
| C12 | H29 | 1.092695 |
| C12 | C16 | 1.524593 |
| C13 | H30 | 1.091194 |
| C13 | H32 | 1.091596 |
| C13 | H31 | 1.090956 |
| C14 | H33 | 1.092012 |
| C14 | H35 | 1.091098 |
| C14 | H34 | 1.090145 |
| C16 | H38 | 1.089005 |
| C16 | H40 | 1.090875 |
| C16 | H39 | 1.089792 |
| C18 | C19 | 1.403162 |
| C18 | C21 | 1.389361 |
| C19 | C22 | 1.393628 |
| C20 | H41 | 1.092274 |
| C20 | C24 | 1.515874 |
| C20 | C23 | 1.513552 |
| C21 | C25 | 1.376980 |
| C21 | H42 | 1.082099 |
| C22 | C26 | 1.380002 |
| C22 | H43 | 1.082091 |
| C23 | H45 | 1.091597 |
| C23 | H44 | 1.090263 |
| C23 | H46 | 1.090608 |
| C24 | H47 | 1.090480 |
| C24 | H48 | 1.090770 |
| C24 | H49 | 1.091622 |
| C25 | C26 | 1.391952 |
| C26 | H50 | 1.082017 |
Solvation input
| CPCM Dielectric | -0.03859059Eh |
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 | -1588.57978676 | Eh |
| Nuclear Repulsion | 2522.38385261 | Eh |
| Electronic Energy | -4110.96363937 | Eh |
| One Electron Energy | -7189.23064552 | Eh |
| Two Electron Energy | 3078.26700615 | Eh |
| Potential Energy | -3171.37369955 | Eh |
| Kinetic Energy | 1582.79391279 | Eh |
| Virial Ratio | 2.00365548 | |
| Dispersion correction | -0.025609474 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.48776 | 43.44717 | -0.04059 |
| y | 23.24997 | -24.39751 | -1.14754 |
| z | 13.02150 | -12.75196 | 0.26955 |
| μ [Debye] | 2.99797 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57978676 | Eh |
| Final Single Point Energy | -1588.60539623 | |
| CPCM Dielectric | -0.03859059 | Eh |
| Nuclear Repulsion | 2522.38385261 | Eh |
| Dispersion correction | -0.025609474 | Eh |
Report data
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