GENERAL INFO
| Title: | imibenconazole_trans_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436830 |
| 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 | 1.726318 |
| Cl2 | C21 | 1.733450 |
| Cl3 | C24 | 1.731658 |
| S4 | C10 | 1.819157 |
| S4 | C11 | 1.753277 |
| N5 | C18 | 1.337188 |
| N5 | N7 | 1.335456 |
| N5 | C9 | 1.437511 |
| N6 | C11 | 1.258441 |
| N6 | C15 | 1.386097 |
| N7 | C25 | 1.306744 |
| N8 | C18 | 1.308768 |
| N8 | C25 | 1.349486 |
| C9 | H27 | 1.091211 |
| C9 | C11 | 1.515678 |
| C9 | H26 | 1.089891 |
| C10 | C12 | 1.498965 |
| C10 | H29 | 1.088892 |
| C10 | H28 | 1.091720 |
| C12 | C13 | 1.392209 |
| C12 | C14 | 1.390193 |
| C13 | H30 | 1.083452 |
| C13 | C16 | 1.385189 |
| C14 | H31 | 1.081806 |
| C14 | C17 | 1.387256 |
| C15 | C20 | 1.393637 |
| C15 | C19 | 1.394100 |
| C16 | C21 | 1.386974 |
| C16 | H32 | 1.081583 |
| C17 | H33 | 1.081576 |
| C17 | C21 | 1.384440 |
| C18 | H34 | 1.078673 |
| C19 | C22 | 1.384007 |
| C20 | C23 | 1.382779 |
| C20 | H35 | 1.082210 |
| C22 | H36 | 1.081163 |
| C22 | C24 | 1.384659 |
| C23 | C24 | 1.384891 |
| C23 | H37 | 1.081257 |
| C25 | H38 | 1.078584 |
Solvation input
| CPCM Dielectric | -0.02670908Eh |
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 | -2653.53996696 | Eh |
| Nuclear Repulsion | 2788.99955647 | Eh |
| Electronic Energy | -5442.53952343 | Eh |
| One Electron Energy | -9193.80987990 | Eh |
| Two Electron Energy | 3751.27035647 | Eh |
| Potential Energy | -5300.76548267 | Eh |
| Kinetic Energy | 2647.22551572 | Eh |
| Virial Ratio | 2.00238531 | |
| Dispersion correction | -0.026021078 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.15480 | 6.38961 | -1.76519 |
| y | 14.95704 | -13.13994 | 1.81710 |
| z | -0.94026 | 0.98679 | 0.04653 |
| μ [Debye] | 6.44028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53996696 | Eh |
| Final Single Point Energy | -2653.56598803 | |
| CPCM Dielectric | -0.02670908 | Eh |
| Nuclear Repulsion | 2788.99955647 | Eh |
| Dispersion correction | -0.026021078 | Eh |
Report data
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