GENERAL INFO
| Title: | imibenconazole_cis_CONF134_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208746 |
| 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 | 1.722522 |
| Cl2 | C21 | 1.733166 |
| Cl3 | C24 | 1.730178 |
| S4 | C10 | 1.810567 |
| S4 | C11 | 1.766141 |
| N5 | C9 | 1.438297 |
| N5 | N7 | 1.335856 |
| N5 | C18 | 1.333764 |
| N6 | C15 | 1.382230 |
| N6 | C11 | 1.263661 |
| N7 | C25 | 1.306204 |
| N8 | C25 | 1.346846 |
| N8 | C18 | 1.308732 |
| C9 | C11 | 1.515924 |
| C9 | H26 | 1.090601 |
| C9 | H27 | 1.087353 |
| C10 | C12 | 1.500403 |
| C10 | H29 | 1.094116 |
| C10 | H28 | 1.087991 |
| C12 | C13 | 1.391199 |
| C12 | C14 | 1.389758 |
| C13 | C16 | 1.384830 |
| C13 | H30 | 1.082496 |
| C14 | C17 | 1.385981 |
| C14 | H31 | 1.082526 |
| C15 | C19 | 1.397151 |
| C15 | C20 | 1.393724 |
| C16 | C21 | 1.385041 |
| C16 | H32 | 1.081288 |
| C17 | C21 | 1.384463 |
| C17 | H33 | 1.081157 |
| C18 | H34 | 1.078464 |
| C19 | C22 | 1.382091 |
| C20 | C23 | 1.384427 |
| C20 | H35 | 1.082708 |
| C22 | C24 | 1.384814 |
| C22 | H36 | 1.080769 |
| C23 | C24 | 1.384745 |
| C23 | H37 | 1.081030 |
| C25 | H38 | 1.078459 |
Solvation input
| CPCM Dielectric | -0.03365931Eh |
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 | -2653.52635383 | Eh |
| Nuclear Repulsion | 2806.51564148 | Eh |
| Electronic Energy | -5460.04199532 | Eh |
| One Electron Energy | -9228.25530020 | Eh |
| Two Electron Energy | 3768.21330488 | Eh |
| Potential Energy | -5300.78033165 | Eh |
| Kinetic Energy | 2647.25397781 | Eh |
| Virial Ratio | 2.00236939 | |
| Dispersion correction | -0.026836686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.18578 | 8.82350 | 0.63772 |
| y | -21.51922 | 20.92015 | -0.59907 |
| z | -3.45787 | 2.88833 | -0.56955 |
| μ [Debye] | 2.65365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52635383 | Eh |
| Final Single Point Energy | -2653.55319052 | |
| CPCM Dielectric | -0.03365931 | Eh |
| Nuclear Repulsion | 2806.51564148 | Eh |
| Dispersion correction | -0.026836686 | Eh |
Report data
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