GENERAL INFO
| Title: | imibenconazole_cis_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208828 |
| 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 | 1.727961 |
| Cl2 | C21 | 1.733412 |
| Cl3 | C24 | 1.731460 |
| S4 | C10 | 1.816803 |
| S4 | C11 | 1.752773 |
| N5 | C9 | 1.437948 |
| N5 | C18 | 1.337132 |
| N5 | N7 | 1.334667 |
| N6 | C15 | 1.386410 |
| N6 | C11 | 1.258452 |
| N7 | C25 | 1.307343 |
| N8 | C25 | 1.349514 |
| N8 | C18 | 1.308953 |
| C9 | C11 | 1.516183 |
| C9 | H27 | 1.090888 |
| C9 | H26 | 1.090309 |
| C10 | C12 | 1.499408 |
| C10 | H29 | 1.091661 |
| C10 | H28 | 1.089232 |
| C12 | C13 | 1.392342 |
| C12 | C14 | 1.390248 |
| C13 | C16 | 1.385200 |
| C13 | H30 | 1.083581 |
| C14 | C17 | 1.387558 |
| C14 | H31 | 1.081753 |
| C15 | C19 | 1.395369 |
| C15 | C20 | 1.394770 |
| C16 | C21 | 1.386867 |
| C16 | H32 | 1.081622 |
| C17 | C21 | 1.384623 |
| C17 | H33 | 1.081670 |
| C18 | H34 | 1.079370 |
| C19 | C22 | 1.384864 |
| C20 | C23 | 1.381923 |
| C20 | H35 | 1.082200 |
| C22 | C24 | 1.383168 |
| C22 | H36 | 1.081266 |
| C23 | C24 | 1.385913 |
| C23 | H37 | 1.081252 |
| C25 | H38 | 1.078706 |
Solvation input
| CPCM Dielectric | -0.02593990Eh |
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 | -2653.53979826 | Eh |
| Nuclear Repulsion | 2772.24147718 | Eh |
| Electronic Energy | -5425.78127543 | Eh |
| One Electron Energy | -9160.22230344 | Eh |
| Two Electron Energy | 3734.44102801 | Eh |
| Potential Energy | -5300.75416100 | Eh |
| Kinetic Energy | 2647.21436275 | Eh |
| Virial Ratio | 2.00238947 | |
| Dispersion correction | -0.025368715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.10141 | -8.56461 | 1.53680 |
| y | -10.51515 | 8.81674 | -1.69842 |
| z | 3.46023 | -3.85431 | -0.39408 |
| μ [Debye] | 5.90752 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53979826 | Eh |
| Final Single Point Energy | -2653.56516697 | |
| CPCM Dielectric | -0.0259399 | Eh |
| Nuclear Repulsion | 2772.24147718 | Eh |
| Dispersion correction | -0.025368715 | Eh |
Report data
This HTML file
