GENERAL INFO
| Title: | imibenconazole_cis_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208843 |
| 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 | 1.728985 |
| Cl2 | C21 | 1.733896 |
| Cl3 | C24 | 1.729981 |
| S4 | C10 | 1.814570 |
| S4 | C11 | 1.752950 |
| N5 | C9 | 1.436970 |
| N5 | C18 | 1.335835 |
| N5 | N7 | 1.332763 |
| N6 | C15 | 1.386893 |
| N6 | C11 | 1.259957 |
| N7 | C25 | 1.306992 |
| N8 | C25 | 1.347882 |
| N8 | C18 | 1.309527 |
| C9 | C11 | 1.513825 |
| C9 | H26 | 1.090745 |
| C9 | H27 | 1.089744 |
| C10 | C12 | 1.500711 |
| C10 | H28 | 1.092357 |
| C10 | H29 | 1.089076 |
| C12 | C14 | 1.391313 |
| C12 | C13 | 1.389983 |
| C13 | C16 | 1.387148 |
| C13 | H30 | 1.082441 |
| C14 | C17 | 1.385567 |
| C14 | H31 | 1.083045 |
| C15 | C20 | 1.395196 |
| C15 | C19 | 1.395048 |
| C16 | C21 | 1.384768 |
| C16 | H32 | 1.081681 |
| C17 | C21 | 1.386461 |
| C17 | H33 | 1.081636 |
| C18 | H34 | 1.078812 |
| C19 | C22 | 1.386566 |
| C20 | C23 | 1.381740 |
| C20 | H35 | 1.082245 |
| C22 | C24 | 1.383490 |
| C22 | H36 | 1.081289 |
| C23 | C24 | 1.386836 |
| C23 | H37 | 1.081179 |
| C25 | H38 | 1.078938 |
Solvation input
| CPCM Dielectric | -0.02614316Eh |
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 | -2653.54292860 | Eh |
| Nuclear Repulsion | 2723.18796537 | Eh |
| Electronic Energy | -5376.73089398 | Eh |
| One Electron Energy | -9061.98302995 | Eh |
| Two Electron Energy | 3685.25213597 | Eh |
| Potential Energy | -5300.77044012 | Eh |
| Kinetic Energy | 2647.22751152 | Eh |
| Virial Ratio | 2.00238567 | |
| Dispersion correction | -0.022968148 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.24590 | -7.23298 | 0.01292 |
| y | -15.80315 | 15.78886 | -0.01429 |
| z | 2.80589 | -1.30054 | 1.50535 |
| μ [Debye] | 3.82662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.5429286 | Eh |
| Final Single Point Energy | -2653.56589675 | |
| CPCM Dielectric | -0.02614316 | Eh |
| Nuclear Repulsion | 2723.18796537 | Eh |
| Dispersion correction | -0.022968148 | Eh |
Report data
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