GENERAL INFO
| Title: | benthiavalicarb_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/399394 |
| 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 | 1.728046 |
| S1 | C15 | 1.742093 |
| F2 | C25 | 1.341433 |
| O3 | C11 | 1.221003 |
| O4 | C17 | 1.329303 |
| O4 | C20 | 1.446233 |
| O5 | C17 | 1.215346 |
| N6 | H36 | 1.009235 |
| N6 | C10 | 1.445868 |
| N6 | C17 | 1.351306 |
| N7 | C12 | 1.450101 |
| N7 | H37 | 1.010761 |
| N7 | C11 | 1.346703 |
| N8 | C19 | 1.371650 |
| N8 | C15 | 1.283669 |
| C9 | H28 | 1.096037 |
| C9 | C10 | 1.541836 |
| C9 | C13 | 1.525308 |
| C9 | C14 | 1.523351 |
| C10 | H27 | 1.094851 |
| C10 | C11 | 1.529774 |
| C12 | C16 | 1.519402 |
| C12 | H29 | 1.089741 |
| C12 | C15 | 1.507665 |
| C13 | H30 | 1.090872 |
| C13 | H31 | 1.091658 |
| C13 | H32 | 1.091165 |
| C14 | H33 | 1.090492 |
| C14 | H34 | 1.091132 |
| C14 | H35 | 1.090747 |
| C16 | H38 | 1.089846 |
| C16 | H40 | 1.089494 |
| C16 | H39 | 1.089609 |
| C18 | C19 | 1.404395 |
| C18 | C21 | 1.390772 |
| C19 | C22 | 1.394336 |
| C20 | H41 | 1.093137 |
| C20 | C23 | 1.513232 |
| C20 | C24 | 1.515682 |
| C21 | C25 | 1.376496 |
| C21 | H42 | 1.082393 |
| C22 | H43 | 1.081976 |
| C22 | C26 | 1.378888 |
| C23 | H45 | 1.090159 |
| C23 | H44 | 1.090973 |
| C23 | H46 | 1.092110 |
| C24 | H48 | 1.090937 |
| C24 | H49 | 1.091876 |
| C24 | H47 | 1.089701 |
| C25 | C26 | 1.392670 |
| C26 | H50 | 1.082178 |
Solvation input
| CPCM Dielectric | -0.04046136Eh |
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 | -1588.57505984 | Eh |
| Nuclear Repulsion | 2730.87426918 | Eh |
| Electronic Energy | -4319.44932901 | Eh |
| One Electron Energy | -7606.45915808 | Eh |
| Two Electron Energy | 3287.00982907 | Eh |
| Potential Energy | -3171.37204949 | Eh |
| Kinetic Energy | 1582.79698965 | Eh |
| Virial Ratio | 2.00365054 | |
| Dispersion correction | -0.030534293 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.18518 | 32.54980 | -0.63538 |
| y | 6.19972 | -5.29542 | 0.90430 |
| z | 13.81081 | -11.26425 | 2.54656 |
| μ [Debye] | 7.05615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1588.57505984 | Eh |
| Final Single Point Energy | -1588.60559413 | |
| CPCM Dielectric | -0.04046136 | Eh |
| Nuclear Repulsion | 2730.87426918 | Eh |
| Dispersion correction | -0.030534293 | Eh |
Report data
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