GENERAL INFO
| Title: | imibenconazole_trans_CONF80_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208490 |
| 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 | 1.728584 |
| Cl2 | C21 | 1.733414 |
| Cl3 | C24 | 1.729834 |
| S4 | C10 | 1.815796 |
| S4 | C11 | 1.751612 |
| N5 | C9 | 1.435926 |
| N5 | C18 | 1.334892 |
| N5 | N7 | 1.334532 |
| N6 | C15 | 1.387445 |
| N6 | C11 | 1.262372 |
| N7 | C25 | 1.306096 |
| N8 | C25 | 1.347467 |
| N8 | C18 | 1.308519 |
| C9 | C11 | 1.513297 |
| C9 | H26 | 1.090682 |
| C9 | H27 | 1.089512 |
| C10 | C12 | 1.501259 |
| C10 | H28 | 1.092022 |
| C10 | H29 | 1.088394 |
| C12 | C13 | 1.391129 |
| C12 | C14 | 1.390173 |
| C13 | C16 | 1.385903 |
| C13 | H30 | 1.082612 |
| C14 | C17 | 1.386839 |
| C14 | H31 | 1.082303 |
| C15 | C20 | 1.395296 |
| C15 | C19 | 1.394480 |
| C16 | C21 | 1.386422 |
| C16 | H32 | 1.081425 |
| C17 | C21 | 1.384944 |
| C17 | H33 | 1.081471 |
| C18 | H34 | 1.078822 |
| C19 | C22 | 1.386485 |
| C20 | C23 | 1.381558 |
| C20 | H35 | 1.082222 |
| C22 | C24 | 1.383451 |
| C22 | H36 | 1.081091 |
| C23 | C24 | 1.386913 |
| C23 | H37 | 1.080946 |
| C25 | H38 | 1.078357 |
Solvation input
| CPCM Dielectric | -0.02916821Eh |
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 | -2653.52976350 | Eh |
| Nuclear Repulsion | 2733.86434223 | Eh |
| Electronic Energy | -5387.39410573 | Eh |
| One Electron Energy | -9083.28871255 | Eh |
| Two Electron Energy | 3695.89460682 | Eh |
| Potential Energy | -5300.77784868 | Eh |
| Kinetic Energy | 2647.24808518 | Eh |
| Virial Ratio | 2.00237291 | |
| Dispersion correction | -0.023345248 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.10356 | 7.06351 | -0.04004 |
| y | 16.53133 | -16.52196 | 0.00937 |
| z | 2.76289 | -1.27465 | 1.48824 |
| μ [Debye] | 3.78426 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5297635 | Eh |
| Final Single Point Energy | -2653.55310874 | |
| CPCM Dielectric | -0.02916821 | Eh |
| Nuclear Repulsion | 2733.86434223 | Eh |
| Dispersion correction | -0.023345248 | Eh |
Report data
This HTML file
