GENERAL INFO
| Title: | imibenconazole_trans_CONF90_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208485 |
| 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 | 1.728852 |
| Cl2 | C21 | 1.732313 |
| Cl3 | C24 | 1.731377 |
| S4 | C10 | 1.818869 |
| S4 | C11 | 1.746798 |
| N5 | C9 | 1.438589 |
| N5 | N7 | 1.335966 |
| N5 | C18 | 1.334874 |
| N6 | C15 | 1.391560 |
| N6 | C11 | 1.265231 |
| N7 | C25 | 1.306317 |
| N8 | C25 | 1.347801 |
| N8 | C18 | 1.308589 |
| C9 | C11 | 1.515988 |
| C9 | H26 | 1.090704 |
| C9 | H27 | 1.089938 |
| C10 | C12 | 1.497899 |
| C10 | H28 | 1.089013 |
| C10 | H29 | 1.088694 |
| C12 | C13 | 1.392055 |
| C12 | C14 | 1.390396 |
| C13 | C16 | 1.385086 |
| C13 | H30 | 1.082897 |
| C14 | C17 | 1.387121 |
| C14 | H31 | 1.082705 |
| C15 | C19 | 1.394855 |
| C15 | C20 | 1.393415 |
| C16 | C21 | 1.386664 |
| C16 | H32 | 1.081197 |
| C17 | C21 | 1.385349 |
| C17 | H33 | 1.081158 |
| C18 | H34 | 1.079087 |
| C19 | C22 | 1.384838 |
| C20 | C23 | 1.382189 |
| C20 | H35 | 1.081794 |
| C22 | C24 | 1.382878 |
| C22 | H36 | 1.081076 |
| C23 | C24 | 1.385578 |
| C23 | H37 | 1.080947 |
| C25 | H38 | 1.078377 |
Solvation input
| CPCM Dielectric | -0.03074642Eh |
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 | -2653.53079615 | Eh |
| Nuclear Repulsion | 2629.46713911 | Eh |
| Electronic Energy | -5282.99793526 | Eh |
| One Electron Energy | -8874.47783349 | Eh |
| Two Electron Energy | 3591.47989824 | Eh |
| Potential Energy | -5300.76064700 | Eh |
| Kinetic Energy | 2647.22985085 | Eh |
| Virial Ratio | 2.00238020 | |
| Dispersion correction | -0.022748433 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.44039 | 3.17049 | -1.26990 |
| y | 7.59817 | -7.14651 | 0.45167 |
| z | -4.27187 | 4.21470 | -0.05717 |
| μ [Debye] | 3.42900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53079615 | Eh |
| Final Single Point Energy | -2653.55354459 | |
| CPCM Dielectric | -0.03074642 | Eh |
| Nuclear Repulsion | 2629.46713911 | Eh |
| Dispersion correction | -0.022748433 | Eh |
Report data
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