GENERAL INFO
| Title: | imibenconazole_trans_CONF78_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208557 |
| 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 | 1.728598 |
| Cl2 | C21 | 1.733551 |
| Cl3 | C24 | 1.729647 |
| S4 | C10 | 1.816633 |
| S4 | C11 | 1.752460 |
| N5 | C9 | 1.438468 |
| N5 | C18 | 1.335994 |
| N5 | N7 | 1.334117 |
| N6 | C15 | 1.388203 |
| N6 | C11 | 1.261347 |
| N7 | C25 | 1.307693 |
| N8 | C25 | 1.348127 |
| N8 | C18 | 1.309177 |
| C9 | C11 | 1.514595 |
| C9 | H27 | 1.090158 |
| C9 | H26 | 1.090031 |
| C10 | C12 | 1.500704 |
| C10 | H28 | 1.092290 |
| C10 | H29 | 1.089059 |
| C12 | C14 | 1.391741 |
| C12 | C13 | 1.389978 |
| C13 | C16 | 1.387225 |
| C13 | H30 | 1.082394 |
| C14 | C17 | 1.385543 |
| C14 | H31 | 1.083246 |
| C15 | C19 | 1.395586 |
| C15 | C20 | 1.394675 |
| C16 | C21 | 1.384841 |
| C16 | H32 | 1.081743 |
| C17 | C21 | 1.386571 |
| C17 | H33 | 1.081652 |
| C18 | H34 | 1.079358 |
| C19 | C22 | 1.385956 |
| C20 | C23 | 1.382402 |
| C20 | H35 | 1.082365 |
| C22 | C24 | 1.383772 |
| C22 | H36 | 1.081259 |
| C23 | C24 | 1.386556 |
| C23 | H37 | 1.081217 |
| C25 | H38 | 1.078847 |
Solvation input
| CPCM Dielectric | -0.02515394Eh |
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 | -2653.54177310 | Eh |
| Nuclear Repulsion | 2726.87954364 | Eh |
| Electronic Energy | -5380.42131674 | Eh |
| One Electron Energy | -9068.60450214 | Eh |
| Two Electron Energy | 3688.18318541 | Eh |
| Potential Energy | -5300.76527623 | Eh |
| Kinetic Energy | 2647.22350313 | Eh |
| Virial Ratio | 2.00238675 | |
| Dispersion correction | -0.023348025 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.16665 | 6.80225 | -0.36440 |
| y | 15.37507 | -15.86976 | -0.49469 |
| z | -1.27794 | 1.95084 | 0.67290 |
| μ [Debye] | 2.31610 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5417731 | Eh |
| Final Single Point Energy | -2653.56512113 | |
| CPCM Dielectric | -0.02515394 | Eh |
| Nuclear Repulsion | 2726.87954364 | Eh |
| Dispersion correction | -0.023348025 | Eh |
Report data
This HTML file
