GENERAL INFO
| Title: | difenoconazole_RR_CONF25_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465263 |
| 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 | 1.734881 |
| Cl2 | C27 | 1.732179 |
| O3 | C10 | 1.434287 |
| O3 | C9 | 1.391562 |
| O4 | C9 | 1.397190 |
| O4 | C12 | 1.420130 |
| O5 | C22 | 1.374278 |
| O5 | C19 | 1.361424 |
| N6 | C20 | 1.324606 |
| N6 | N7 | 1.336065 |
| N6 | C11 | 1.447615 |
| N7 | H45 | 1.016784 |
| N7 | C21 | 1.317974 |
| N8 | C21 | 1.323764 |
| N8 | C20 | 1.323033 |
| C9 | C11 | 1.533941 |
| C9 | C13 | 1.529970 |
| C10 | H28 | 1.092210 |
| C10 | C12 | 1.533374 |
| C10 | C14 | 1.510865 |
| C11 | H30 | 1.089978 |
| C11 | H29 | 1.088477 |
| C12 | H31 | 1.088528 |
| C12 | H32 | 1.095415 |
| C13 | C16 | 1.394484 |
| C13 | C15 | 1.394006 |
| C14 | H35 | 1.090458 |
| C14 | H33 | 1.089445 |
| C14 | H34 | 1.091049 |
| C15 | C17 | 1.386516 |
| C16 | C18 | 1.381785 |
| C16 | H36 | 1.081129 |
| C17 | H37 | 1.082006 |
| C17 | C19 | 1.385574 |
| C18 | H38 | 1.081426 |
| C18 | C19 | 1.387890 |
| C20 | H39 | 1.078627 |
| C21 | H40 | 1.077962 |
| C22 | C24 | 1.385197 |
| C22 | C23 | 1.388259 |
| C23 | H41 | 1.082471 |
| C23 | C25 | 1.385325 |
| C24 | H42 | 1.082120 |
| C24 | C26 | 1.386517 |
| C25 | C27 | 1.386827 |
| C25 | H43 | 1.081417 |
| C26 | C27 | 1.385125 |
| C26 | H44 | 1.081275 |
Solvation input
| CPCM Dielectric | -0.11591239Eh |
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 | -2045.12977846 | Eh |
| Nuclear Repulsion | 2797.90719331 | Eh |
| Electronic Energy | -4843.03697176 | Eh |
| One Electron Energy | -8341.47897369 | Eh |
| Two Electron Energy | 3498.44200193 | Eh |
| Potential Energy | -4084.13995830 | Eh |
| Kinetic Energy | 2039.01017984 | Eh |
| Virial Ratio | 2.00300126 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.40566 | -12.80892 | 7.59674 |
| y | 11.23546 | -9.70100 | 1.53446 |
| z | -8.01900 | 8.75471 | 0.73571 |
| μ [Debye] | 19.78792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12977846 | Eh |
| Dispersion correction | -0.02685652 | Eh |
| Final Single Point Energy | -2045.15663498 | Eh |
| CPCM Dielectric | -0.11591239 | Eh |
| Nuclear Repulsion | 2797.90719331 | Eh |
Report data
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