GENERAL INFO
| Title: | imibenconazole_cis_CONF49_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436961 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H13Cl3N4S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.723093 |
| Cl2 | C21 | 1.732871 |
| Cl3 | C24 | 1.730479 |
| S4 | C10 | 1.811861 |
| S4 | C11 | 1.763550 |
| N5 | C18 | 1.334389 |
| N5 | C9 | 1.431932 |
| N5 | N7 | 1.335185 |
| N6 | C11 | 1.256241 |
| N6 | C15 | 1.378046 |
| N7 | C25 | 1.306809 |
| N8 | C25 | 1.348512 |
| N8 | C18 | 1.309737 |
| C9 | C11 | 1.520335 |
| C9 | H27 | 1.089791 |
| C9 | H26 | 1.091212 |
| C10 | C12 | 1.501120 |
| C10 | H28 | 1.094316 |
| C10 | H29 | 1.088743 |
| C12 | C13 | 1.389528 |
| C12 | C14 | 1.391657 |
| C13 | C16 | 1.385922 |
| C13 | H30 | 1.082712 |
| C14 | H31 | 1.082987 |
| C14 | C17 | 1.384595 |
| C15 | C19 | 1.397950 |
| C15 | C20 | 1.393549 |
| C16 | C21 | 1.384297 |
| C16 | H32 | 1.081446 |
| C17 | H33 | 1.081567 |
| C17 | C21 | 1.385378 |
| C18 | H34 | 1.078614 |
| C19 | C22 | 1.381967 |
| C20 | H35 | 1.082996 |
| C20 | C23 | 1.384487 |
| C22 | H36 | 1.081077 |
| C22 | C24 | 1.385247 |
| C23 | C24 | 1.384883 |
| C23 | H37 | 1.081361 |
| C25 | H38 | 1.079026 |
Solvation input
| CPCM Dielectric | -0.02909775Eh |
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 | -2653.53723225 | Eh |
| Nuclear Repulsion | 2833.51977608 | Eh |
| Electronic Energy | -5487.05700833 | Eh |
| One Electron Energy | -9282.35819280 | Eh |
| Two Electron Energy | 3795.30118447 | Eh |
| Potential Energy | -5300.77215909 | Eh |
| Kinetic Energy | 2647.23492683 | Eh |
| Virial Ratio | 2.00238071 | |
| Dispersion correction | -0.027459862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.12605 | 3.19441 | 2.06836 |
| y | -18.02258 | 17.22641 | -0.79618 |
| z | 11.11015 | -9.57243 | 1.53771 |
| μ [Debye] | 6.85653 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2653.53723225 | Eh |
| Final Single Point Energy | -2653.56469212 | |
| CPCM Dielectric | -0.02909775 | Eh |
| Nuclear Repulsion | 2833.51977608 | Eh |
| Dispersion correction | -0.027459862 | Eh |
Report data
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