GENERAL INFO
| Title: | imibenconazole_cis_CONF9_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436893 |
| 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 | 1.729056 |
| Cl2 | C21 | 1.733662 |
| Cl3 | C24 | 1.731352 |
| S4 | C11 | 1.747994 |
| S4 | C10 | 1.815878 |
| N5 | N7 | 1.335869 |
| N5 | C18 | 1.334997 |
| N5 | C9 | 1.440313 |
| N6 | C11 | 1.262008 |
| N6 | C15 | 1.388659 |
| N7 | C25 | 1.306564 |
| N8 | C25 | 1.348272 |
| N8 | C18 | 1.309277 |
| C9 | H27 | 1.090706 |
| C9 | H26 | 1.090115 |
| C9 | C11 | 1.517374 |
| C10 | C12 | 1.499574 |
| C10 | H29 | 1.091646 |
| C10 | H28 | 1.088778 |
| C12 | C13 | 1.392116 |
| C12 | C14 | 1.390137 |
| C13 | H30 | 1.083138 |
| C13 | C16 | 1.385252 |
| C14 | H31 | 1.081414 |
| C14 | C17 | 1.387463 |
| C15 | C19 | 1.394913 |
| C15 | C20 | 1.394471 |
| C16 | H32 | 1.081385 |
| C16 | C21 | 1.386727 |
| C17 | H33 | 1.081357 |
| C17 | C21 | 1.384655 |
| C18 | H34 | 1.079188 |
| C19 | C22 | 1.384874 |
| C20 | C23 | 1.382349 |
| C20 | H35 | 1.082231 |
| C22 | C24 | 1.383249 |
| C22 | H36 | 1.081165 |
| C23 | H37 | 1.081176 |
| C23 | C24 | 1.386118 |
| C25 | H38 | 1.078335 |
Solvation input
| CPCM Dielectric | -0.02872802Eh |
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 | -2653.52800375 | Eh |
| Nuclear Repulsion | 2783.19661239 | Eh |
| Electronic Energy | -5436.72461614 | Eh |
| One Electron Energy | -9182.11839170 | Eh |
| Two Electron Energy | 3745.39377556 | Eh |
| Potential Energy | -5300.75611901 | Eh |
| Kinetic Energy | 2647.22811526 | Eh |
| Virial Ratio | 2.00237981 | |
| Dispersion correction | -0.025698154 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.39603 | -8.86868 | 1.52735 |
| y | -10.47314 | 8.61062 | -1.86252 |
| z | 3.70199 | -4.17307 | -0.47107 |
| μ [Debye] | 6.23838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52800375 | Eh |
| Final Single Point Energy | -2653.55370191 | |
| CPCM Dielectric | -0.02872802 | Eh |
| Nuclear Repulsion | 2783.19661239 | Eh |
| Dispersion correction | -0.025698154 | Eh |
Report data
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