GENERAL INFO
| Title: | imibenconazole_trans_CONF78_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436846 |
| 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 | 1.726727 |
| Cl2 | C21 | 1.727534 |
| Cl3 | C24 | 1.724731 |
| S4 | C11 | 1.753862 |
| S4 | C10 | 1.814293 |
| N5 | N7 | 1.335282 |
| N5 | C9 | 1.436255 |
| N5 | C18 | 1.342186 |
| N6 | C15 | 1.388316 |
| N6 | C11 | 1.260881 |
| N7 | C25 | 1.309969 |
| N8 | C25 | 1.350371 |
| N8 | C18 | 1.306516 |
| C9 | H26 | 1.089793 |
| C9 | H27 | 1.090929 |
| C9 | C11 | 1.516234 |
| C10 | H29 | 1.089104 |
| C10 | C12 | 1.502257 |
| C10 | H28 | 1.092316 |
| C12 | C14 | 1.391292 |
| C12 | C13 | 1.389228 |
| C13 | H30 | 1.082434 |
| C13 | C16 | 1.386290 |
| C14 | H31 | 1.083208 |
| C14 | C17 | 1.385260 |
| C15 | C19 | 1.395600 |
| C15 | C20 | 1.394873 |
| C16 | C21 | 1.385281 |
| C16 | H32 | 1.081334 |
| C17 | H33 | 1.081214 |
| C17 | C21 | 1.386606 |
| C18 | H34 | 1.079782 |
| C19 | C22 | 1.386116 |
| C20 | H35 | 1.082510 |
| C20 | C23 | 1.381864 |
| C22 | C24 | 1.383577 |
| C22 | H36 | 1.080731 |
| C23 | C24 | 1.386994 |
| C23 | H37 | 1.080876 |
| C25 | H38 | 1.078333 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2653.51113216 | Eh |
| Nuclear Repulsion | 2737.79946973 | Eh |
| Electronic Energy | -5391.31060189 | Eh |
| One Electron Energy | -9090.56521340 | Eh |
| Two Electron Energy | 3699.25461151 | Eh |
| Potential Energy | -5300.74395349 | Eh |
| Kinetic Energy | 2647.23282133 | Eh |
| Virial Ratio | 2.00237165 | |
| Dispersion correction | -0.023810833 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.54426 | 7.19542 | -0.34883 |
| y | 15.12789 | -15.47147 | -0.34357 |
| z | -0.99811 | 1.60136 | 0.60324 |
| μ [Debye] | 1.97482 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.51113216 | Eh |
| Final Single Point Energy | -2653.53494299 | |
| Nuclear Repulsion | 2737.79946973 | Eh |
| Dispersion correction | -0.023810833 | Eh |
Report data
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