GENERAL INFO
| Title: | imibenconazole_trans_CONF97_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208482 |
| 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 | 1.729854 |
| Cl2 | C21 | 1.733405 |
| Cl3 | C24 | 1.729855 |
| S4 | C10 | 1.817537 |
| S4 | C11 | 1.751269 |
| N5 | C9 | 1.439690 |
| N5 | N7 | 1.336650 |
| N5 | C18 | 1.335045 |
| N6 | C15 | 1.389470 |
| N6 | C11 | 1.262192 |
| N7 | C25 | 1.306384 |
| N8 | C25 | 1.347246 |
| N8 | C18 | 1.307827 |
| C9 | C11 | 1.512286 |
| C9 | H26 | 1.089984 |
| C9 | H27 | 1.088969 |
| C10 | C12 | 1.499438 |
| C10 | H29 | 1.091600 |
| C10 | H28 | 1.088407 |
| C12 | C14 | 1.391769 |
| C12 | C13 | 1.390204 |
| C13 | C16 | 1.387038 |
| C13 | H30 | 1.081623 |
| C14 | C17 | 1.385648 |
| C14 | H31 | 1.083104 |
| C15 | C19 | 1.394855 |
| C15 | C20 | 1.393831 |
| C16 | C21 | 1.384768 |
| C16 | H32 | 1.081391 |
| C17 | C21 | 1.386647 |
| C17 | H33 | 1.081258 |
| C18 | H34 | 1.079166 |
| C19 | C22 | 1.385460 |
| C20 | C23 | 1.382682 |
| C20 | H35 | 1.081918 |
| C22 | C24 | 1.384021 |
| C22 | H36 | 1.080939 |
| C23 | C24 | 1.386184 |
| C23 | H37 | 1.080940 |
| C25 | H38 | 1.078297 |
Solvation input
| CPCM Dielectric | -0.02862039Eh |
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 | -2653.52926362 | Eh |
| Nuclear Repulsion | 2698.45739233 | Eh |
| Electronic Energy | -5351.98665595 | Eh |
| One Electron Energy | -9011.72973005 | Eh |
| Two Electron Energy | 3659.74307410 | Eh |
| Potential Energy | -5300.77659139 | Eh |
| Kinetic Energy | 2647.24732777 | Eh |
| Virial Ratio | 2.00237301 | |
| Dispersion correction | -0.022643761 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.33234 | 5.86081 | -0.47153 |
| y | 15.32187 | -15.77561 | -0.45374 |
| z | 3.86703 | -4.23109 | -0.36406 |
| μ [Debye] | 1.90340 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52926362 | Eh |
| Final Single Point Energy | -2653.55190739 | |
| CPCM Dielectric | -0.02862039 | Eh |
| Nuclear Repulsion | 2698.45739233 | Eh |
| Dispersion correction | -0.022643761 | Eh |
Report data
This HTML file
