GENERAL INFO
| Title: | imibenconazole_cis_CONF164_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208739 |
| 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 | 1.723830 |
| Cl2 | C21 | 1.732735 |
| Cl3 | C24 | 1.728777 |
| S4 | C10 | 1.832197 |
| S4 | C11 | 1.798936 |
| N5 | C9 | 1.435206 |
| N5 | N7 | 1.335920 |
| N5 | C18 | 1.332603 |
| N6 | C15 | 1.386001 |
| N6 | C11 | 1.257753 |
| N7 | C25 | 1.306405 |
| N8 | C25 | 1.347190 |
| N8 | C18 | 1.308829 |
| C9 | C11 | 1.504922 |
| C9 | H26 | 1.091814 |
| C9 | H27 | 1.089314 |
| C10 | C12 | 1.495131 |
| C10 | H29 | 1.091128 |
| C10 | H28 | 1.089929 |
| C12 | C13 | 1.394434 |
| C12 | C14 | 1.387497 |
| C13 | C16 | 1.381080 |
| C13 | H30 | 1.082793 |
| C14 | C17 | 1.389382 |
| C14 | H31 | 1.083067 |
| C15 | C19 | 1.397759 |
| C15 | C20 | 1.393123 |
| C16 | C21 | 1.388793 |
| C16 | H32 | 1.081339 |
| C17 | C21 | 1.381454 |
| C17 | H33 | 1.080882 |
| C18 | H34 | 1.078611 |
| C19 | C22 | 1.383005 |
| C20 | C23 | 1.383394 |
| C20 | H35 | 1.079911 |
| C22 | C24 | 1.384032 |
| C22 | H36 | 1.080724 |
| C23 | C24 | 1.384854 |
| C23 | H37 | 1.080904 |
| C25 | H38 | 1.078569 |
Solvation input
| CPCM Dielectric | -0.03532004Eh |
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 | -2653.52341359 | Eh |
| Nuclear Repulsion | 2892.41382047 | Eh |
| Electronic Energy | -5545.93723406 | Eh |
| One Electron Energy | -9400.48901137 | Eh |
| Two Electron Energy | 3854.55177731 | Eh |
| Potential Energy | -5300.79139676 | Eh |
| Kinetic Energy | 2647.26798316 | Eh |
| Virial Ratio | 2.00236298 | |
| Dispersion correction | -0.029334561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.74785 | -1.25615 | 2.49170 |
| y | -21.88109 | 20.54759 | -1.33350 |
| z | 9.81997 | -8.29271 | 1.52726 |
| μ [Debye] | 8.16519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52341359 | Eh |
| Final Single Point Energy | -2653.55274815 | |
| CPCM Dielectric | -0.03532004 | Eh |
| Nuclear Repulsion | 2892.41382047 | Eh |
| Dispersion correction | -0.029334561 | Eh |
Report data
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