GENERAL INFO
| Title: | imibenconazole_trans_CONF30_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436754 |
| 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 | 1.730387 |
| Cl2 | C21 | 1.732614 |
| Cl3 | C24 | 1.729919 |
| S4 | C10 | 1.818428 |
| S4 | C11 | 1.751120 |
| N5 | C18 | 1.334695 |
| N5 | N7 | 1.335201 |
| N5 | C9 | 1.434274 |
| N6 | C11 | 1.262636 |
| N6 | C15 | 1.389088 |
| N7 | C25 | 1.306832 |
| N8 | C25 | 1.347422 |
| N8 | C18 | 1.308117 |
| C9 | C11 | 1.515369 |
| C9 | H26 | 1.090768 |
| C9 | H27 | 1.090788 |
| C10 | C12 | 1.497663 |
| C10 | H28 | 1.089206 |
| C10 | H29 | 1.090219 |
| C12 | C14 | 1.389788 |
| C12 | C13 | 1.393333 |
| C13 | H30 | 1.082776 |
| C13 | C16 | 1.384447 |
| C14 | H31 | 1.082706 |
| C14 | C17 | 1.388125 |
| C15 | C19 | 1.396583 |
| C15 | C20 | 1.394405 |
| C16 | H32 | 1.081361 |
| C16 | C21 | 1.387799 |
| C17 | C21 | 1.383885 |
| C17 | H33 | 1.081307 |
| C18 | H34 | 1.078848 |
| C19 | C22 | 1.385048 |
| C20 | H35 | 1.081402 |
| C20 | C23 | 1.381985 |
| C22 | C24 | 1.382953 |
| C22 | H36 | 1.081051 |
| C23 | C24 | 1.385566 |
| C23 | H37 | 1.080996 |
| C25 | H38 | 1.078382 |
Solvation input
| CPCM Dielectric | -0.02980545Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| 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 | -2653.53022546 | Eh |
| Nuclear Repulsion | 2691.80750234 | Eh |
| Electronic Energy | -5345.33772781 | Eh |
| One Electron Energy | -8999.33655684 | Eh |
| Two Electron Energy | 3653.99882903 | Eh |
| Potential Energy | -5300.76417503 | Eh |
| Kinetic Energy | 2647.23394956 | Eh |
| Virial Ratio | 2.00237844 | |
| Dispersion correction | -0.023816238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.69725 | 5.95549 | -0.74176 |
| y | 8.41748 | -7.62190 | 0.79558 |
| z | 0.44156 | 1.16780 | 1.60936 |
| μ [Debye] | 4.93737 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53022546 | Eh |
| Final Single Point Energy | -2653.5540417 | |
| CPCM Dielectric | -0.02980545 | Eh |
| Nuclear Repulsion | 2691.80750234 | Eh |
| Dispersion correction | -0.023816238 | Eh |
Report data
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