GENERAL INFO
| Title: | imibenconazole_cis_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208697 |
| 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 | 1.728049 |
| Cl2 | C21 | 1.733330 |
| Cl3 | C24 | 1.729079 |
| S4 | C10 | 1.817484 |
| S4 | C11 | 1.752612 |
| N5 | C9 | 1.442425 |
| N5 | N7 | 1.334222 |
| N5 | C18 | 1.333451 |
| N6 | C15 | 1.390405 |
| N6 | C11 | 1.264222 |
| N7 | C25 | 1.306992 |
| N8 | C25 | 1.345892 |
| N8 | C18 | 1.309177 |
| C9 | C11 | 1.512916 |
| C9 | H27 | 1.089550 |
| C9 | H26 | 1.089309 |
| C10 | C12 | 1.500429 |
| C10 | H28 | 1.092344 |
| C10 | H29 | 1.088438 |
| C12 | C13 | 1.392014 |
| C12 | C14 | 1.389941 |
| C13 | C16 | 1.385575 |
| C13 | H30 | 1.082709 |
| C14 | C17 | 1.387679 |
| C14 | H31 | 1.082203 |
| C15 | C19 | 1.395117 |
| C15 | C20 | 1.394036 |
| C16 | C21 | 1.386670 |
| C16 | H32 | 1.081257 |
| C17 | C21 | 1.384807 |
| C17 | H33 | 1.081460 |
| C18 | H34 | 1.078987 |
| C19 | C22 | 1.386161 |
| C20 | C23 | 1.382533 |
| C20 | H35 | 1.082444 |
| C22 | C24 | 1.383761 |
| C22 | H36 | 1.081228 |
| C23 | C24 | 1.386363 |
| C23 | H37 | 1.080911 |
| C25 | H38 | 1.078269 |
Solvation input
| CPCM Dielectric | -0.02707529Eh |
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 | -2653.52863294 | Eh |
| Nuclear Repulsion | 2763.22012652 | Eh |
| Electronic Energy | -5416.74875946 | Eh |
| One Electron Energy | -9141.18982296 | Eh |
| Two Electron Energy | 3724.44106350 | Eh |
| Potential Energy | -5300.77287837 | Eh |
| Kinetic Energy | 2647.24424543 | Eh |
| Virial Ratio | 2.00237394 | |
| Dispersion correction | -0.025108448 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.61344 | -8.13173 | 0.48171 |
| y | -14.92427 | 15.28457 | 0.36030 |
| z | -1.79601 | 2.78238 | 0.98637 |
| μ [Debye] | 2.93660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52863294 | Eh |
| Final Single Point Energy | -2653.55374139 | |
| CPCM Dielectric | -0.02707529 | Eh |
| Nuclear Repulsion | 2763.22012652 | Eh |
| Dispersion correction | -0.025108448 | Eh |
Report data
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