GENERAL INFO
| Title: | imibenconazole_cis_CONF135_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208745 |
| 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 | 1.721320 |
| Cl2 | C21 | 1.732382 |
| Cl3 | C24 | 1.729801 |
| S4 | C10 | 1.812990 |
| S4 | C11 | 1.768734 |
| N5 | C9 | 1.438280 |
| N5 | N7 | 1.335985 |
| N5 | C18 | 1.334292 |
| N6 | C15 | 1.382640 |
| N6 | C11 | 1.263506 |
| N7 | C25 | 1.306199 |
| N8 | C25 | 1.347529 |
| N8 | C18 | 1.308686 |
| C9 | C11 | 1.514793 |
| C9 | H26 | 1.090423 |
| C9 | H27 | 1.087388 |
| C10 | C12 | 1.500923 |
| C10 | H29 | 1.093705 |
| C10 | H28 | 1.087952 |
| C12 | C14 | 1.391230 |
| C12 | C13 | 1.390260 |
| C13 | C16 | 1.385949 |
| C13 | H30 | 1.082697 |
| C14 | C17 | 1.384994 |
| C14 | H31 | 1.083091 |
| C15 | C19 | 1.396669 |
| C15 | C20 | 1.393727 |
| C16 | C21 | 1.384644 |
| C16 | H32 | 1.081240 |
| C17 | C21 | 1.384845 |
| C17 | H33 | 1.081339 |
| C18 | H34 | 1.078552 |
| C19 | C22 | 1.382357 |
| C20 | C23 | 1.384522 |
| C20 | H35 | 1.082758 |
| C22 | C24 | 1.385046 |
| C22 | H36 | 1.080872 |
| C23 | C24 | 1.385004 |
| C23 | H37 | 1.080880 |
| C25 | H38 | 1.078471 |
Solvation input
| CPCM Dielectric | -0.03328795Eh |
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 | -2653.52669967 | Eh |
| Nuclear Repulsion | 2795.82781598 | Eh |
| Electronic Energy | -5449.35451565 | Eh |
| One Electron Energy | -9206.85769789 | Eh |
| Two Electron Energy | 3757.50318225 | Eh |
| Potential Energy | -5300.77359807 | Eh |
| Kinetic Energy | 2647.24689840 | Eh |
| Virial Ratio | 2.00237220 | |
| Dispersion correction | -0.026338991 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.93348 | 8.59441 | 0.66093 |
| y | -21.05719 | 20.52805 | -0.52914 |
| z | -3.32309 | 2.74543 | -0.57766 |
| μ [Debye] | 2.60520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.52669967 | Eh |
| Final Single Point Energy | -2653.55303866 | |
| CPCM Dielectric | -0.03328795 | Eh |
| Nuclear Repulsion | 2795.82781598 | Eh |
| Dispersion correction | -0.026338991 | Eh |
Report data
This HTML file
