GENERAL INFO
| Title: | imibenconazole_cis_CONF162_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208741 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.724054 |
| Cl2 | C21 | 1.733229 |
| Cl3 | C24 | 1.729118 |
| S4 | C10 | 1.830771 |
| S4 | C11 | 1.798518 |
| N5 | C9 | 1.435232 |
| N5 | N7 | 1.335471 |
| N5 | C18 | 1.331809 |
| N6 | C15 | 1.386206 |
| N6 | C11 | 1.257755 |
| N7 | C25 | 1.306241 |
| N8 | C25 | 1.345957 |
| N8 | C18 | 1.309005 |
| C9 | C11 | 1.505356 |
| C9 | H27 | 1.092508 |
| C9 | H26 | 1.089799 |
| C10 | C12 | 1.495869 |
| C10 | H28 | 1.091310 |
| C10 | H29 | 1.090050 |
| C12 | C14 | 1.394456 |
| C12 | C13 | 1.387313 |
| C13 | C16 | 1.389622 |
| C13 | H30 | 1.082718 |
| C14 | C17 | 1.380877 |
| C14 | H31 | 1.082682 |
| C15 | C19 | 1.396959 |
| C15 | C20 | 1.392896 |
| C16 | C21 | 1.381072 |
| C16 | H32 | 1.080855 |
| C17 | C21 | 1.388764 |
| C17 | H33 | 1.081186 |
| C18 | H34 | 1.078188 |
| C19 | C22 | 1.382993 |
| C20 | C23 | 1.383717 |
| C20 | H35 | 1.080073 |
| C22 | C24 | 1.383994 |
| C22 | H36 | 1.080463 |
| C23 | C24 | 1.384682 |
| C23 | H37 | 1.080889 |
| C25 | H38 | 1.078441 |
Solvation input
| CPCM Dielectric | -0.03448102Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| S | 2.4900 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.52314759 | Eh |
| Nuclear Repulsion | 2886.16606792 | Eh |
| Electronic Energy | -5539.68921551 | Eh |
| One Electron Energy | -9387.96893664 | Eh |
| Two Electron Energy | 3848.27972113 | Eh |
| Potential Energy | -5300.79887501 | Eh |
| Kinetic Energy | 2647.27572742 | Eh |
| Virial Ratio | 2.00235994 | |
| Dispersion correction | -0.029122542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.39205 | 0.75687 | 2.14891 |
| y | -23.94200 | 22.09573 | -1.84627 |
| z | -2.95934 | 1.58917 | -1.37017 |
| μ [Debye] | 7.99916 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52314759 | Eh |
| Final Single Point Energy | -2653.55227013 | |
| CPCM Dielectric | -0.03448102 | Eh |
| Nuclear Repulsion | 2886.16606792 | Eh |
| Dispersion correction | -0.029122542 | Eh |
Report data
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