GENERAL INFO
| Title: | imibenconazole_cis_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436960 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.730845 |
| Cl2 | C21 | 1.733924 |
| Cl3 | C24 | 1.730051 |
| S4 | C11 | 1.750467 |
| S4 | C10 | 1.815837 |
| N5 | N7 | 1.334184 |
| N5 | C18 | 1.336952 |
| N5 | C9 | 1.434864 |
| N6 | C11 | 1.257570 |
| N6 | C15 | 1.383924 |
| N7 | C25 | 1.307815 |
| N8 | C25 | 1.349156 |
| N8 | C18 | 1.308399 |
| C9 | H27 | 1.090641 |
| C9 | H26 | 1.090959 |
| C9 | C11 | 1.516078 |
| C10 | C12 | 1.501273 |
| C10 | H29 | 1.092391 |
| C10 | H28 | 1.089392 |
| C12 | C13 | 1.390705 |
| C12 | C14 | 1.390197 |
| C13 | H30 | 1.083239 |
| C13 | C16 | 1.385988 |
| C14 | H31 | 1.082475 |
| C14 | C17 | 1.386207 |
| C15 | C20 | 1.395487 |
| C15 | C19 | 1.395123 |
| C16 | H32 | 1.081653 |
| C16 | C21 | 1.386014 |
| C17 | H33 | 1.081709 |
| C17 | C21 | 1.385232 |
| C18 | H34 | 1.079039 |
| C19 | C22 | 1.385363 |
| C20 | H35 | 1.081799 |
| C20 | C23 | 1.381277 |
| C22 | C24 | 1.383470 |
| C22 | H36 | 1.081315 |
| C23 | C24 | 1.386236 |
| C23 | H37 | 1.081339 |
| C25 | H38 | 1.078806 |
Solvation input
| CPCM Dielectric | -0.02526922Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54018655 | Eh |
| Nuclear Repulsion | 2803.19599657 | Eh |
| Electronic Energy | -5456.73618313 | Eh |
| One Electron Energy | -9222.48192319 | Eh |
| Two Electron Energy | 3765.74574006 | Eh |
| Potential Energy | -5300.76353053 | Eh |
| Kinetic Energy | 2647.22334398 | Eh |
| Virial Ratio | 2.00238621 | |
| Dispersion correction | -0.026062050 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.94698 | -8.35804 | 0.58894 |
| y | -12.35508 | 10.37855 | -1.97652 |
| z | 3.03131 | -4.00128 | -0.96997 |
| μ [Debye] | 5.79304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54018655 | Eh |
| Final Single Point Energy | -2653.5662486 | |
| CPCM Dielectric | -0.02526922 | Eh |
| Nuclear Repulsion | 2803.19599657 | Eh |
| Dispersion correction | -0.026062050 | Eh |
Report data
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