GENERAL INFO
| Title: | imibenconazole_trans_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208573 |
| 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 | 1.730864 |
| Cl2 | C21 | 1.733874 |
| Cl3 | C24 | 1.730801 |
| S4 | C10 | 1.814937 |
| S4 | C11 | 1.750214 |
| N5 | C9 | 1.435141 |
| N5 | C18 | 1.336619 |
| N5 | N7 | 1.333814 |
| N6 | C15 | 1.385234 |
| N6 | C11 | 1.258262 |
| N7 | C25 | 1.307928 |
| N8 | C25 | 1.348828 |
| N8 | C18 | 1.308734 |
| C9 | C11 | 1.515858 |
| C9 | H27 | 1.090799 |
| C9 | H26 | 1.090609 |
| C10 | C12 | 1.500869 |
| C10 | H28 | 1.092171 |
| C10 | H29 | 1.089400 |
| C12 | C13 | 1.391103 |
| C12 | C14 | 1.390043 |
| C13 | C16 | 1.385745 |
| C13 | H30 | 1.083279 |
| C14 | C17 | 1.386640 |
| C14 | H31 | 1.082259 |
| C15 | C20 | 1.395236 |
| C15 | C19 | 1.395226 |
| C16 | C21 | 1.386272 |
| C16 | H32 | 1.081612 |
| C17 | C21 | 1.384930 |
| C17 | H33 | 1.081630 |
| C18 | H34 | 1.079102 |
| C19 | C22 | 1.385655 |
| C20 | C23 | 1.381422 |
| C20 | H35 | 1.081771 |
| C22 | C24 | 1.383185 |
| C22 | H36 | 1.081330 |
| C23 | C24 | 1.386205 |
| C23 | H37 | 1.081296 |
| C25 | H38 | 1.078846 |
Solvation input
| CPCM Dielectric | -0.02545060Eh |
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 | -2653.54077810 | Eh |
| Nuclear Repulsion | 2792.69112268 | Eh |
| Electronic Energy | -5446.23190078 | Eh |
| One Electron Energy | -9201.44024646 | Eh |
| Two Electron Energy | 3755.20834568 | Eh |
| Potential Energy | -5300.76233617 | Eh |
| Kinetic Energy | 2647.22155807 | Eh |
| Virial Ratio | 2.00238711 | |
| Dispersion correction | -0.025745736 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.55325 | 7.65524 | -0.89801 |
| y | 12.52693 | -11.05761 | 1.46932 |
| z | -0.77092 | 2.19005 | 1.41912 |
| μ [Debye] | 5.67183 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5407781 | Eh |
| Final Single Point Energy | -2653.56652383 | |
| CPCM Dielectric | -0.0254506 | Eh |
| Nuclear Repulsion | 2792.69112268 | Eh |
| Dispersion correction | -0.025745736 | Eh |
Report data
This HTML file
