GENERAL INFO
| Title: | imibenconazole_trans_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436761 |
| 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 | 1.727338 |
| Cl2 | C21 | 1.734060 |
| Cl3 | C24 | 1.731824 |
| S4 | C11 | 1.751576 |
| S4 | C10 | 1.818305 |
| N5 | C18 | 1.334318 |
| N5 | C9 | 1.434562 |
| N5 | N7 | 1.335491 |
| N6 | C11 | 1.260952 |
| N6 | C15 | 1.384210 |
| N7 | C25 | 1.307100 |
| N8 | C25 | 1.346916 |
| N8 | C18 | 1.308271 |
| C9 | H27 | 1.091262 |
| C9 | C11 | 1.511531 |
| C9 | H26 | 1.090734 |
| C10 | C12 | 1.499182 |
| C10 | H29 | 1.088849 |
| C10 | H28 | 1.091882 |
| C12 | C14 | 1.391112 |
| C12 | C13 | 1.389978 |
| C13 | H30 | 1.081994 |
| C13 | C16 | 1.386331 |
| C14 | H31 | 1.083250 |
| C14 | C17 | 1.385676 |
| C15 | C19 | 1.398898 |
| C15 | C20 | 1.395222 |
| C16 | C21 | 1.383890 |
| C16 | H32 | 1.081391 |
| C17 | C21 | 1.386079 |
| C17 | H33 | 1.081518 |
| C18 | H34 | 1.079011 |
| C19 | C22 | 1.385375 |
| C20 | C23 | 1.382308 |
| C20 | H35 | 1.081301 |
| C22 | C24 | 1.383164 |
| C22 | H36 | 1.081190 |
| C23 | H37 | 1.081189 |
| C23 | C24 | 1.385439 |
| C25 | H38 | 1.078760 |
Solvation input
| CPCM Dielectric | -0.02958594Eh |
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 | -2653.52941679 | Eh |
| Nuclear Repulsion | 2862.83927728 | Eh |
| Electronic Energy | -5516.36869407 | Eh |
| One Electron Energy | -9341.78367913 | Eh |
| Two Electron Energy | 3825.41498506 | Eh |
| Potential Energy | -5300.77895110 | Eh |
| Kinetic Energy | 2647.24953431 | Eh |
| Virial Ratio | 2.00237223 | |
| Dispersion correction | -0.027682858 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.08906 | 0.88340 | -1.20566 |
| y | 18.45150 | -16.72362 | 1.72788 |
| z | 5.78157 | -5.94229 | -0.16072 |
| μ [Debye] | 5.37097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52941679 | Eh |
| Final Single Point Energy | -2653.55709965 | |
| CPCM Dielectric | -0.02958594 | Eh |
| Nuclear Repulsion | 2862.83927728 | Eh |
| Dispersion correction | -0.027682858 | Eh |
Report data
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