GENERAL INFO
| Title: | difenoconazole_RR_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466308 |
| 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 | 1.734710 |
| Cl2 | C27 | 1.731730 |
| O3 | C9 | 1.400981 |
| O3 | C10 | 1.436915 |
| O4 | C12 | 1.418215 |
| O4 | C9 | 1.392966 |
| O5 | C19 | 1.359264 |
| O5 | C22 | 1.376061 |
| N6 | C11 | 1.448657 |
| N6 | N7 | 1.337380 |
| N6 | C20 | 1.323804 |
| N7 | C21 | 1.318437 |
| N7 | H45 | 1.015941 |
| N8 | C20 | 1.322673 |
| N8 | C21 | 1.323067 |
| C9 | C11 | 1.536719 |
| C9 | C13 | 1.527282 |
| C10 | C12 | 1.523014 |
| C10 | H28 | 1.093554 |
| C10 | C14 | 1.508183 |
| C11 | H29 | 1.087496 |
| C11 | H30 | 1.089452 |
| C12 | H32 | 1.096300 |
| C12 | H31 | 1.088413 |
| C13 | C16 | 1.394491 |
| C13 | C15 | 1.392837 |
| C14 | H35 | 1.090650 |
| C14 | H33 | 1.090568 |
| C14 | H34 | 1.089610 |
| C15 | C17 | 1.387704 |
| C16 | C18 | 1.380371 |
| C16 | H36 | 1.080347 |
| C17 | H37 | 1.081605 |
| C17 | C19 | 1.387330 |
| C18 | C19 | 1.388290 |
| C18 | H38 | 1.081875 |
| C20 | H39 | 1.078332 |
| C21 | H40 | 1.077800 |
| C22 | C24 | 1.384540 |
| C22 | C23 | 1.387353 |
| C23 | C25 | 1.385628 |
| C23 | H41 | 1.082496 |
| C24 | H42 | 1.081967 |
| C24 | C26 | 1.386715 |
| C25 | C27 | 1.386943 |
| C25 | H43 | 1.081297 |
| C26 | H44 | 1.081214 |
| C26 | C27 | 1.385196 |
Solvation input
| CPCM Dielectric | -0.11719788Eh |
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 | -2045.13191217 | Eh |
| Nuclear Repulsion | 2797.34397011 | Eh |
| Electronic Energy | -4842.47588229 | Eh |
| One Electron Energy | -8340.13041027 | Eh |
| Two Electron Energy | 3497.65452798 | Eh |
| Potential Energy | -4084.14122890 | Eh |
| Kinetic Energy | 2039.00931672 | Eh |
| Virial Ratio | 2.00300273 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.70662 | -22.82500 | 7.88161 |
| y | -0.52676 | -0.46379 | -0.99055 |
| z | -19.37417 | 19.00295 | -0.37122 |
| μ [Debye] | 20.21309 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13191217 | Eh |
| Dispersion correction | -0.02651894 | Eh |
| Final Single Point Energy | -2045.15843112 | Eh |
| CPCM Dielectric | -0.11719788 | Eh |
| Nuclear Repulsion | 2797.34397011 | Eh |
Report data
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