GENERAL INFO
| Title: | imibenconazole_cis_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208836 |
| 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 | 1.729193 |
| Cl2 | C21 | 1.733863 |
| Cl3 | C24 | 1.730119 |
| S4 | C10 | 1.814695 |
| S4 | C11 | 1.750605 |
| N5 | C9 | 1.435170 |
| N5 | C18 | 1.337420 |
| N5 | N7 | 1.333995 |
| N6 | C15 | 1.387584 |
| N6 | C11 | 1.260865 |
| N7 | C25 | 1.307158 |
| N8 | C25 | 1.349164 |
| N8 | C18 | 1.308933 |
| C9 | C11 | 1.513340 |
| C9 | H26 | 1.091296 |
| C9 | H27 | 1.090544 |
| C10 | C12 | 1.501429 |
| C10 | H28 | 1.092598 |
| C10 | H29 | 1.089400 |
| C12 | C14 | 1.391611 |
| C12 | C13 | 1.390576 |
| C13 | C16 | 1.386878 |
| C13 | H30 | 1.082694 |
| C14 | C17 | 1.386279 |
| C14 | H31 | 1.083472 |
| C15 | C19 | 1.395488 |
| C15 | C20 | 1.395328 |
| C16 | C21 | 1.385437 |
| C16 | H32 | 1.081901 |
| C17 | C21 | 1.386746 |
| C17 | H33 | 1.081931 |
| C18 | H34 | 1.079236 |
| C19 | C22 | 1.386172 |
| C20 | C23 | 1.382972 |
| C20 | H35 | 1.082532 |
| C22 | C24 | 1.384666 |
| C22 | H36 | 1.081574 |
| C23 | C24 | 1.386789 |
| C23 | H37 | 1.081455 |
| C25 | H38 | 1.079011 |
Solvation input
| CPCM Dielectric | -0.02622339Eh |
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 | -2653.54334483 | Eh |
| Nuclear Repulsion | 2707.41482957 | Eh |
| Electronic Energy | -5360.95817439 | Eh |
| One Electron Energy | -9030.33007074 | Eh |
| Two Electron Energy | 3669.37189635 | Eh |
| Potential Energy | -5300.74429765 | Eh |
| Kinetic Energy | 2647.20095282 | Eh |
| Virial Ratio | 2.00239589 | |
| Dispersion correction | -0.022445878 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.78838 | -5.84109 | -0.05272 |
| y | -16.33642 | 16.49940 | 0.16298 |
| z | 2.75953 | -1.48309 | 1.27644 |
| μ [Debye] | 3.27354 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.54334483 | Eh |
| Final Single Point Energy | -2653.5657907 | |
| CPCM Dielectric | -0.02622339 | Eh |
| Nuclear Repulsion | 2707.41482957 | Eh |
| Dispersion correction | -0.022445878 | Eh |
Report data
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