GENERAL INFO
| Title: | difenoconazole_RR_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466444 |
| 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 | 1.736139 |
| Cl2 | C27 | 1.731733 |
| O3 | C10 | 1.434747 |
| O3 | C9 | 1.401855 |
| O4 | C9 | 1.390319 |
| O4 | C12 | 1.417909 |
| O5 | C22 | 1.375037 |
| O5 | C19 | 1.359057 |
| N6 | C20 | 1.314572 |
| N6 | C11 | 1.447329 |
| N6 | N7 | 1.345002 |
| N7 | C21 | 1.293394 |
| N8 | C21 | 1.355441 |
| N8 | H45 | 1.014318 |
| N8 | C20 | 1.324751 |
| C9 | C11 | 1.533062 |
| C9 | C13 | 1.530817 |
| C10 | H28 | 1.093049 |
| C10 | C12 | 1.530001 |
| C10 | C14 | 1.509881 |
| C11 | H29 | 1.088382 |
| C11 | H30 | 1.088332 |
| C12 | H32 | 1.096416 |
| C12 | H31 | 1.088485 |
| C13 | C15 | 1.392082 |
| C13 | C16 | 1.396547 |
| C14 | H35 | 1.090868 |
| C14 | H34 | 1.089843 |
| C14 | H33 | 1.090765 |
| C15 | C17 | 1.390330 |
| C16 | C18 | 1.378204 |
| C16 | H36 | 1.080721 |
| C17 | H37 | 1.081754 |
| C17 | C19 | 1.384986 |
| C18 | C19 | 1.389211 |
| C18 | H38 | 1.081917 |
| C20 | H39 | 1.078192 |
| C21 | H40 | 1.076719 |
| C22 | C23 | 1.384087 |
| C22 | C24 | 1.387304 |
| C23 | C25 | 1.386584 |
| C23 | H41 | 1.081946 |
| C24 | C26 | 1.385466 |
| C24 | H42 | 1.082341 |
| C25 | H43 | 1.081000 |
| C25 | C27 | 1.384836 |
| C26 | H44 | 1.081256 |
| C26 | C27 | 1.386485 |
Solvation input
| CPCM Dielectric | -0.11961723Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14067846 | Eh |
| Nuclear Repulsion | 2812.40835331 | Eh |
| Electronic Energy | -4857.54903177 | Eh |
| One Electron Energy | -8371.43755833 | Eh |
| Two Electron Energy | 3513.88852656 | Eh |
| Potential Energy | -4084.16659061 | Eh |
| Kinetic Energy | 2039.02591216 | Eh |
| Virial Ratio | 2.00299887 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.73162 | 18.89939 | -4.83223 |
| y | -13.78385 | 17.49120 | 3.70734 |
| z | -11.25064 | 10.62287 | -0.62777 |
| μ [Debye] | 15.56297 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14067846 | Eh |
| Dispersion correction | -0.02648968 | Eh |
| Final Single Point Energy | -2045.16716814 | Eh |
| CPCM Dielectric | -0.11961723 | Eh |
| Nuclear Repulsion | 2812.40835331 | Eh |
Report data
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