GENERAL INFO
| Title: | imibenconazole_cis_CONF130_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208827 |
| 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 | 1.726285 |
| Cl2 | C21 | 1.732084 |
| Cl3 | C24 | 1.731362 |
| S4 | C10 | 1.819666 |
| S4 | C11 | 1.748174 |
| N5 | C9 | 1.439124 |
| N5 | C18 | 1.337888 |
| N5 | N7 | 1.335646 |
| N6 | C15 | 1.389648 |
| N6 | C11 | 1.261580 |
| N7 | C25 | 1.307494 |
| N8 | C25 | 1.349806 |
| N8 | C18 | 1.309120 |
| C9 | C11 | 1.518679 |
| C9 | H27 | 1.091450 |
| C9 | H26 | 1.090111 |
| C10 | C12 | 1.498008 |
| C10 | H29 | 1.089630 |
| C10 | H28 | 1.089415 |
| C12 | C14 | 1.391321 |
| C12 | C13 | 1.391300 |
| C13 | C16 | 1.386082 |
| C13 | H30 | 1.083154 |
| C14 | C17 | 1.386008 |
| C14 | H31 | 1.083151 |
| C15 | C19 | 1.394741 |
| C15 | C20 | 1.392584 |
| C16 | C21 | 1.386003 |
| C16 | H32 | 1.081520 |
| C17 | C21 | 1.386047 |
| C17 | H33 | 1.081504 |
| C18 | H34 | 1.078985 |
| C19 | C22 | 1.383761 |
| C20 | C23 | 1.383430 |
| C20 | H35 | 1.082406 |
| C22 | C24 | 1.384880 |
| C22 | H36 | 1.081312 |
| C23 | C24 | 1.384634 |
| C23 | H37 | 1.081336 |
| C25 | H38 | 1.078929 |
Solvation input
| CPCM Dielectric | -0.02814972Eh |
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 | -2653.54206075 | Eh |
| Nuclear Repulsion | 2629.39670274 | Eh |
| Electronic Energy | -5282.93876349 | Eh |
| One Electron Energy | -8874.43639200 | Eh |
| Two Electron Energy | 3591.49762851 | Eh |
| Potential Energy | -5300.74518413 | Eh |
| Kinetic Energy | 2647.20312338 | Eh |
| Virial Ratio | 2.00239458 | |
| Dispersion correction | -0.022810935 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.26095 | -3.04810 | 1.21285 |
| y | -8.91039 | 8.06600 | -0.84439 |
| z | -3.80540 | 2.90052 | -0.90488 |
| μ [Debye] | 4.40458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54206075 | Eh |
| Final Single Point Energy | -2653.56487169 | |
| CPCM Dielectric | -0.02814972 | Eh |
| Nuclear Repulsion | 2629.39670274 | Eh |
| Dispersion correction | -0.022810935 | Eh |
Report data
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