GENERAL INFO
| Title: | imibenconazole_cis_CONF129_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208750 |
| 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 | 1.729529 |
| Cl2 | C21 | 1.733577 |
| Cl3 | C24 | 1.730343 |
| S4 | C10 | 1.817381 |
| S4 | C11 | 1.749918 |
| N5 | C9 | 1.437801 |
| N5 | N7 | 1.336566 |
| N5 | C18 | 1.335178 |
| N6 | C15 | 1.390134 |
| N6 | C11 | 1.262923 |
| N7 | C25 | 1.305975 |
| N8 | C25 | 1.347415 |
| N8 | C18 | 1.307906 |
| C9 | C11 | 1.512908 |
| C9 | H27 | 1.090260 |
| C9 | H26 | 1.089230 |
| C10 | C12 | 1.499566 |
| C10 | H28 | 1.091778 |
| C10 | H29 | 1.088513 |
| C12 | C14 | 1.391815 |
| C12 | C13 | 1.390084 |
| C13 | C16 | 1.387213 |
| C13 | H30 | 1.081629 |
| C14 | C17 | 1.385625 |
| C14 | H31 | 1.083115 |
| C15 | C19 | 1.395085 |
| C15 | C20 | 1.393909 |
| C16 | C21 | 1.384756 |
| C16 | H32 | 1.081403 |
| C17 | C21 | 1.386682 |
| C17 | H33 | 1.081289 |
| C18 | H34 | 1.079160 |
| C19 | C22 | 1.385518 |
| C20 | C23 | 1.383089 |
| C20 | H35 | 1.082100 |
| C22 | C24 | 1.384175 |
| C22 | H36 | 1.081219 |
| C23 | C24 | 1.386190 |
| C23 | H37 | 1.080938 |
| C25 | H38 | 1.078397 |
Solvation input
| CPCM Dielectric | -0.02913679Eh |
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 | -2653.52978005 | Eh |
| Nuclear Repulsion | 2696.74404775 | Eh |
| Electronic Energy | -5350.27382780 | Eh |
| One Electron Energy | -9008.42744234 | Eh |
| Two Electron Energy | 3658.15361454 | Eh |
| Potential Energy | -5300.77436382 | Eh |
| Kinetic Energy | 2647.24458377 | Eh |
| Virial Ratio | 2.00237424 | |
| Dispersion correction | -0.022402636 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.21328 | -5.91032 | 0.30296 |
| y | -15.70678 | 16.24297 | 0.53618 |
| z | 2.84809 | -2.52825 | 0.31984 |
| μ [Debye] | 1.76389 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52978005 | Eh |
| Final Single Point Energy | -2653.55218268 | |
| CPCM Dielectric | -0.02913679 | Eh |
| Nuclear Repulsion | 2696.74404775 | Eh |
| Dispersion correction | -0.022402636 | Eh |
Report data
This HTML file
