GENERAL INFO
| Title: | imibenconazole_cis_CONF113_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/437002 |
| 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 | 1.728423 |
| Cl2 | C21 | 1.731723 |
| Cl3 | C24 | 1.731061 |
| S4 | C11 | 1.749671 |
| S4 | C10 | 1.820030 |
| N5 | C9 | 1.437758 |
| N5 | N7 | 1.334997 |
| N5 | C18 | 1.337243 |
| N6 | C11 | 1.261137 |
| N6 | C15 | 1.388971 |
| N7 | C25 | 1.307198 |
| N8 | C25 | 1.349970 |
| N8 | C18 | 1.309047 |
| C9 | C11 | 1.516196 |
| C9 | H26 | 1.091265 |
| C9 | H27 | 1.090549 |
| C10 | C12 | 1.497984 |
| C10 | H28 | 1.089861 |
| C10 | H29 | 1.089177 |
| C12 | C13 | 1.391780 |
| C12 | C14 | 1.391033 |
| C13 | C16 | 1.385675 |
| C13 | H30 | 1.083289 |
| C14 | C17 | 1.386550 |
| C14 | H31 | 1.083182 |
| C15 | C20 | 1.393706 |
| C15 | C19 | 1.395513 |
| C16 | H32 | 1.081604 |
| C16 | C21 | 1.386472 |
| C17 | C21 | 1.385708 |
| C17 | H33 | 1.081643 |
| C18 | H34 | 1.079445 |
| C19 | C22 | 1.384639 |
| C20 | C23 | 1.382227 |
| C20 | H35 | 1.082104 |
| C22 | H36 | 1.081446 |
| C22 | C24 | 1.383196 |
| C23 | C24 | 1.385968 |
| C23 | H37 | 1.081305 |
| C25 | H38 | 1.078924 |
Solvation input
| CPCM Dielectric | -0.02728487Eh |
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 | -2653.54237591 | Eh |
| Nuclear Repulsion | 2625.91224550 | Eh |
| Electronic Energy | -5279.45462141 | Eh |
| One Electron Energy | -8867.42600151 | Eh |
| Two Electron Energy | 3587.97138010 | Eh |
| Potential Energy | -5300.74292567 | Eh |
| Kinetic Energy | 2647.20054976 | Eh |
| Virial Ratio | 2.00239567 | |
| Dispersion correction | -0.022558267 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.28251 | -2.13615 | 1.14636 |
| y | -9.73285 | 9.07751 | -0.65534 |
| z | -4.48050 | 4.24350 | -0.23700 |
| μ [Debye] | 3.40998 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54237591 | Eh |
| Final Single Point Energy | -2653.56493418 | |
| CPCM Dielectric | -0.02728487 | Eh |
| Nuclear Repulsion | 2625.9122455 | Eh |
| Dispersion correction | -0.022558267 | Eh |
Report data
This HTML file
