GENERAL INFO
| Title: | imibenconazole_cis_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436908 |
| 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 | 1.723651 |
| Cl2 | C21 | 1.734350 |
| Cl3 | C24 | 1.730303 |
| S4 | C11 | 1.751294 |
| S4 | C10 | 1.811781 |
| N5 | C9 | 1.439758 |
| N5 | C18 | 1.333160 |
| N5 | N7 | 1.334982 |
| N6 | C11 | 1.262109 |
| N6 | C15 | 1.389795 |
| N7 | C25 | 1.306985 |
| N8 | C25 | 1.346138 |
| N8 | C18 | 1.310012 |
| C9 | H27 | 1.088318 |
| C9 | H26 | 1.089802 |
| C9 | C11 | 1.513098 |
| C10 | H29 | 1.092271 |
| C10 | H28 | 1.089021 |
| C10 | C12 | 1.501143 |
| C12 | C14 | 1.389650 |
| C12 | C13 | 1.390144 |
| C13 | H30 | 1.082869 |
| C13 | C16 | 1.386019 |
| C14 | C17 | 1.385614 |
| C14 | H31 | 1.082571 |
| C15 | C19 | 1.395626 |
| C15 | C20 | 1.392915 |
| C16 | H32 | 1.081422 |
| C16 | C21 | 1.385562 |
| C17 | H33 | 1.081368 |
| C17 | C21 | 1.384208 |
| C18 | H34 | 1.078444 |
| C19 | C22 | 1.384887 |
| C20 | H35 | 1.081709 |
| C20 | C23 | 1.384418 |
| C22 | C24 | 1.385218 |
| C22 | H36 | 1.081181 |
| C23 | H37 | 1.080955 |
| C23 | C24 | 1.385012 |
| C25 | H38 | 1.078497 |
Solvation input
| CPCM Dielectric | -0.03051325Eh |
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 | -2653.53046135 | Eh |
| Nuclear Repulsion | 2729.37260269 | Eh |
| Electronic Energy | -5382.90306405 | Eh |
| One Electron Energy | -9074.64036388 | Eh |
| Two Electron Energy | 3691.73729983 | Eh |
| Potential Energy | -5300.78933692 | Eh |
| Kinetic Energy | 2647.25887557 | Eh |
| Virial Ratio | 2.00236909 | |
| Dispersion correction | -0.023332855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.24414 | 4.34729 | 0.10315 |
| y | -22.30449 | 21.46285 | -0.84164 |
| z | -2.74529 | 3.19525 | 0.44996 |
| μ [Debye] | 2.43995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53046135 | Eh |
| Final Single Point Energy | -2653.55379421 | |
| CPCM Dielectric | -0.03051325 | Eh |
| Nuclear Repulsion | 2729.37260269 | Eh |
| Dispersion correction | -0.023332855 | Eh |
Report data
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