GENERAL INFO
| Title: | imibenconazole_cis_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436905 |
| 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 | 1.730356 |
| Cl2 | C21 | 1.733885 |
| Cl3 | C24 | 1.730201 |
| S4 | C11 | 1.749047 |
| S4 | C10 | 1.815036 |
| N5 | N7 | 1.334909 |
| N5 | C18 | 1.334853 |
| N5 | C9 | 1.435495 |
| N6 | C11 | 1.260289 |
| N6 | C15 | 1.384809 |
| N7 | C25 | 1.306594 |
| N8 | C25 | 1.347518 |
| N8 | C18 | 1.307986 |
| C9 | H27 | 1.090076 |
| C9 | H26 | 1.090477 |
| C9 | C11 | 1.515542 |
| C10 | C12 | 1.500788 |
| C10 | H29 | 1.091874 |
| C10 | H28 | 1.088708 |
| C12 | C13 | 1.390592 |
| C12 | C14 | 1.389948 |
| C13 | H30 | 1.082868 |
| C13 | C16 | 1.385830 |
| C14 | H31 | 1.082050 |
| C14 | C17 | 1.386351 |
| C15 | C20 | 1.395712 |
| C15 | C19 | 1.395452 |
| C16 | H32 | 1.081316 |
| C16 | C21 | 1.385980 |
| C17 | H33 | 1.081366 |
| C17 | C21 | 1.384948 |
| C18 | H34 | 1.078581 |
| C19 | C22 | 1.385226 |
| C20 | H35 | 1.081520 |
| C20 | C23 | 1.381355 |
| C22 | C24 | 1.383002 |
| C22 | H36 | 1.081005 |
| C23 | C24 | 1.386020 |
| C23 | H37 | 1.080990 |
| C25 | H38 | 1.078269 |
Solvation input
| CPCM Dielectric | -0.02852333Eh |
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 | -2653.52864828 | Eh |
| Nuclear Repulsion | 2807.03369554 | Eh |
| Electronic Energy | -5460.56234382 | Eh |
| One Electron Energy | -9230.17719067 | Eh |
| Two Electron Energy | 3769.61484685 | Eh |
| Potential Energy | -5300.78226138 | Eh |
| Kinetic Energy | 2647.25361310 | Eh |
| Virial Ratio | 2.00237039 | |
| Dispersion correction | -0.026137896 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.27951 | -8.67284 | 0.60666 |
| y | -12.07579 | 10.03322 | -2.04257 |
| z | 2.74398 | -3.79183 | -1.04785 |
| μ [Debye] | 6.03543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52864828 | Eh |
| Final Single Point Energy | -2653.55478617 | |
| CPCM Dielectric | -0.02852333 | Eh |
| Nuclear Repulsion | 2807.03369554 | Eh |
| Dispersion correction | -0.026137896 | Eh |
Report data
This HTML file
