GENERAL INFO
| Title: | difenoconazole_RR_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466282 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733439 |
| Cl2 | C27 | 1.731870 |
| O3 | C9 | 1.393512 |
| O3 | C10 | 1.433353 |
| O4 | C12 | 1.420036 |
| O4 | C9 | 1.395514 |
| O5 | C19 | 1.355630 |
| O5 | C22 | 1.372834 |
| N6 | N7 | 1.336865 |
| N6 | C11 | 1.449061 |
| N6 | C20 | 1.324575 |
| N7 | H45 | 1.016135 |
| N7 | C21 | 1.320132 |
| N8 | C21 | 1.322089 |
| N8 | C20 | 1.322434 |
| C9 | C11 | 1.539861 |
| C9 | C13 | 1.525052 |
| C10 | C12 | 1.519035 |
| C10 | H28 | 1.095569 |
| C10 | C14 | 1.508147 |
| C11 | H29 | 1.090623 |
| C11 | H30 | 1.087558 |
| C12 | H32 | 1.096197 |
| C12 | H31 | 1.088970 |
| C13 | C16 | 1.391570 |
| C13 | C15 | 1.395365 |
| C14 | H34 | 1.090981 |
| C14 | H35 | 1.090871 |
| C14 | H33 | 1.090005 |
| C15 | C17 | 1.382772 |
| C16 | H36 | 1.081325 |
| C16 | C18 | 1.385091 |
| C17 | H37 | 1.082317 |
| C17 | C19 | 1.388757 |
| C18 | H38 | 1.081778 |
| C18 | C19 | 1.387296 |
| C20 | H39 | 1.079195 |
| C21 | H40 | 1.078296 |
| C22 | C23 | 1.384334 |
| C22 | C24 | 1.387652 |
| C23 | H41 | 1.082547 |
| C23 | C25 | 1.387085 |
| C24 | H42 | 1.082966 |
| C24 | C26 | 1.385109 |
| C25 | C27 | 1.385493 |
| C25 | H43 | 1.081610 |
| C26 | H44 | 1.081685 |
| C26 | C27 | 1.387208 |
Solvation input
| CPCM Dielectric | -0.10538849Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.13769525 | Eh |
| Nuclear Repulsion | 2783.47834700 | Eh |
| Electronic Energy | -4828.61604225 | Eh |
| One Electron Energy | -8312.49303243 | Eh |
| Two Electron Energy | 3483.87699018 | Eh |
| Potential Energy | -4084.15282485 | Eh |
| Kinetic Energy | 2039.01512961 | Eh |
| Virial Ratio | 2.00300271 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.45551 | -17.35424 | 6.10127 |
| y | 14.05783 | -11.35679 | 2.70104 |
| z | -10.61989 | 12.58453 | 1.96464 |
| μ [Debye] | 17.67984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13769525 | Eh |
| Dispersion correction | -0.02576292 | Eh |
| Final Single Point Energy | -2045.16345816 | Eh |
| CPCM Dielectric | -0.10538849 | Eh |
| Nuclear Repulsion | 2783.478347 | Eh |
Report data
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