GENERAL INFO
| Title: | imibenconazole_trans_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436798 |
| 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 | 1.728130 |
| Cl2 | C21 | 1.734021 |
| Cl3 | C24 | 1.731163 |
| S4 | C11 | 1.750335 |
| S4 | C10 | 1.818650 |
| N5 | N7 | 1.335812 |
| N5 | C18 | 1.338035 |
| N5 | C9 | 1.437055 |
| N6 | C15 | 1.386222 |
| N6 | C11 | 1.261054 |
| N7 | C25 | 1.307080 |
| N8 | C18 | 1.308073 |
| N8 | C25 | 1.349166 |
| C9 | H26 | 1.090729 |
| C9 | H27 | 1.090190 |
| C9 | C11 | 1.513868 |
| C10 | C12 | 1.500252 |
| C10 | H28 | 1.088873 |
| C10 | H29 | 1.091854 |
| C12 | C14 | 1.390807 |
| C12 | C13 | 1.390015 |
| C13 | H30 | 1.082191 |
| C13 | C16 | 1.385863 |
| C14 | H31 | 1.083491 |
| C14 | C17 | 1.385487 |
| C15 | C20 | 1.394364 |
| C15 | C19 | 1.397834 |
| C16 | H32 | 1.081760 |
| C16 | C21 | 1.384398 |
| C17 | H33 | 1.081701 |
| C17 | C21 | 1.386013 |
| C18 | H34 | 1.079032 |
| C19 | C22 | 1.385594 |
| C20 | C23 | 1.382971 |
| C20 | H35 | 1.082085 |
| C22 | C24 | 1.384240 |
| C22 | H36 | 1.081322 |
| C23 | H37 | 1.081389 |
| C23 | C24 | 1.385951 |
| C25 | H38 | 1.078776 |
Solvation input
| CPCM Dielectric | -0.02762739Eh |
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 | -2653.54181414 | Eh |
| Nuclear Repulsion | 2750.38683573 | Eh |
| Electronic Energy | -5403.92864987 | Eh |
| One Electron Energy | -9116.35507897 | Eh |
| Two Electron Energy | 3712.42642910 | Eh |
| Potential Energy | -5300.76469536 | Eh |
| Kinetic Energy | 2647.22288122 | Eh |
| Virial Ratio | 2.00238700 | |
| Dispersion correction | -0.023637003 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.40282 | -2.85628 | 0.54654 |
| y | 20.66697 | -20.51073 | 0.15624 |
| z | -5.65521 | 4.25545 | -1.39976 |
| μ [Debye] | 3.84010 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54181414 | Eh |
| Final Single Point Energy | -2653.56545114 | |
| CPCM Dielectric | -0.02762739 | Eh |
| Nuclear Repulsion | 2750.38683573 | Eh |
| Dispersion correction | -0.023637003 | Eh |
Report data
This HTML file
