GENERAL INFO
| Title: | imibenconazole_cis_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/208798 |
| 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 | 1.729040 |
| Cl2 | C21 | 1.733630 |
| Cl3 | C24 | 1.730476 |
| S4 | C10 | 1.820552 |
| S4 | C11 | 1.756243 |
| N5 | C9 | 1.441277 |
| N5 | C18 | 1.336776 |
| N5 | N7 | 1.334908 |
| N6 | C15 | 1.391784 |
| N6 | C11 | 1.259215 |
| N7 | C25 | 1.307186 |
| N8 | C25 | 1.349314 |
| N8 | C18 | 1.309584 |
| C9 | C11 | 1.514672 |
| C9 | H26 | 1.089771 |
| C9 | H27 | 1.088473 |
| C10 | C12 | 1.498872 |
| C10 | H28 | 1.091975 |
| C10 | H29 | 1.088761 |
| C12 | C14 | 1.392597 |
| C12 | C13 | 1.389284 |
| C13 | C16 | 1.388480 |
| C13 | H30 | 1.082491 |
| C14 | C17 | 1.383649 |
| C14 | H31 | 1.083028 |
| C15 | C19 | 1.394382 |
| C15 | C20 | 1.393137 |
| C16 | C21 | 1.383718 |
| C16 | H32 | 1.081761 |
| C17 | C21 | 1.386820 |
| C17 | H33 | 1.081387 |
| C18 | H34 | 1.078639 |
| C19 | C22 | 1.386456 |
| C20 | C23 | 1.382204 |
| C20 | H35 | 1.081181 |
| C22 | C24 | 1.383305 |
| C22 | H36 | 1.081256 |
| C23 | C24 | 1.386715 |
| C23 | H37 | 1.081263 |
| C25 | H38 | 1.078781 |
Solvation input
| CPCM Dielectric | -0.02407681Eh |
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 | -2653.53901404 | Eh |
| Nuclear Repulsion | 2802.97419198 | Eh |
| Electronic Energy | -5456.51320602 | Eh |
| One Electron Energy | -9221.84394872 | Eh |
| Two Electron Energy | 3765.33074271 | Eh |
| Potential Energy | -5300.76217845 | Eh |
| Kinetic Energy | 2647.22316441 | Eh |
| Virial Ratio | 2.00238584 | |
| Dispersion correction | -0.026689393 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.32772 | -10.92688 | 0.40084 |
| y | -13.51801 | 12.72045 | -0.79755 |
| z | 0.59415 | 0.86368 | 1.45784 |
| μ [Debye] | 4.34495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53901404 | Eh |
| Final Single Point Energy | -2653.56570343 | |
| CPCM Dielectric | -0.02407681 | Eh |
| Nuclear Repulsion | 2802.97419198 | Eh |
| Dispersion correction | -0.026689393 | Eh |
Report data
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