GENERAL INFO
| Title: | imibenconazole_trans_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208555 |
| 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 | 1.729255 |
| Cl2 | C21 | 1.733488 |
| Cl3 | C24 | 1.729874 |
| S4 | C10 | 1.815634 |
| S4 | C11 | 1.752033 |
| N5 | C9 | 1.435724 |
| N5 | C18 | 1.337029 |
| N5 | N7 | 1.333470 |
| N6 | C15 | 1.385978 |
| N6 | C11 | 1.259623 |
| N7 | C25 | 1.306870 |
| N8 | C25 | 1.349115 |
| N8 | C18 | 1.308860 |
| C9 | C11 | 1.514051 |
| C9 | H26 | 1.090957 |
| C9 | H27 | 1.090195 |
| C10 | C12 | 1.501716 |
| C10 | H28 | 1.092433 |
| C10 | H29 | 1.088892 |
| C12 | C13 | 1.391136 |
| C12 | C14 | 1.390210 |
| C13 | C16 | 1.385780 |
| C13 | H30 | 1.082871 |
| C14 | C17 | 1.386789 |
| C14 | H31 | 1.082648 |
| C15 | C20 | 1.395376 |
| C15 | C19 | 1.394719 |
| C16 | C21 | 1.386434 |
| C16 | H32 | 1.081694 |
| C17 | C21 | 1.385046 |
| C17 | H33 | 1.081753 |
| C18 | H34 | 1.079005 |
| C19 | C22 | 1.386415 |
| C20 | C23 | 1.381390 |
| C20 | H35 | 1.082277 |
| C22 | C24 | 1.383718 |
| C22 | H36 | 1.081299 |
| C23 | C24 | 1.386946 |
| C23 | H37 | 1.081231 |
| C25 | H38 | 1.078820 |
Solvation input
| CPCM Dielectric | -0.02592185Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| 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 | -2653.54211703 | Eh |
| Nuclear Repulsion | 2728.65164326 | Eh |
| Electronic Energy | -5382.19376029 | Eh |
| One Electron Energy | -9072.89973933 | Eh |
| Two Electron Energy | 3690.70597904 | Eh |
| Potential Energy | -5300.76653287 | Eh |
| Kinetic Energy | 2647.22441584 | Eh |
| Virial Ratio | 2.00238654 | |
| Dispersion correction | -0.023231173 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81402 | 6.79455 | -0.01947 |
| y | 16.48848 | -16.48396 | 0.00451 |
| z | 2.66152 | -1.23869 | 1.42283 |
| μ [Debye] | 3.61690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54211703 | Eh |
| Final Single Point Energy | -2653.5653482 | |
| CPCM Dielectric | -0.02592185 | Eh |
| Nuclear Repulsion | 2728.65164326 | Eh |
| Dispersion correction | -0.023231173 | Eh |
Report data
This HTML file
