GENERAL INFO
| Title: | difenoconazole_RR_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465257 |
| 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 | 1.734572 |
| Cl2 | C27 | 1.732246 |
| O3 | C9 | 1.395684 |
| O3 | C10 | 1.431847 |
| O4 | C9 | 1.394995 |
| O4 | C12 | 1.419807 |
| O5 | C19 | 1.361000 |
| O5 | C22 | 1.375379 |
| N6 | N7 | 1.336287 |
| N6 | C11 | 1.448035 |
| N6 | C20 | 1.323308 |
| N7 | H45 | 1.016397 |
| N7 | C21 | 1.318344 |
| N8 | C21 | 1.323770 |
| N8 | C20 | 1.323113 |
| C9 | C11 | 1.529439 |
| C9 | C13 | 1.525673 |
| C10 | H28 | 1.092205 |
| C10 | C14 | 1.510717 |
| C10 | C12 | 1.533913 |
| C11 | H30 | 1.088256 |
| C11 | H29 | 1.088362 |
| C12 | H32 | 1.094875 |
| C12 | H31 | 1.088764 |
| C13 | C16 | 1.393311 |
| C13 | C15 | 1.392789 |
| C14 | H33 | 1.090916 |
| C14 | H35 | 1.089811 |
| C14 | H34 | 1.091128 |
| C15 | C17 | 1.386846 |
| C16 | H36 | 1.080883 |
| C16 | C18 | 1.381194 |
| C17 | H37 | 1.081616 |
| C17 | C19 | 1.387171 |
| C18 | C19 | 1.387813 |
| C18 | H38 | 1.081874 |
| C20 | H39 | 1.078029 |
| C21 | H40 | 1.077810 |
| C22 | C23 | 1.387945 |
| C22 | C24 | 1.384925 |
| C23 | H41 | 1.082626 |
| C23 | C25 | 1.385226 |
| C24 | C26 | 1.386729 |
| C24 | H42 | 1.082075 |
| C25 | H43 | 1.081274 |
| C25 | C27 | 1.386962 |
| C26 | H44 | 1.081297 |
| C26 | C27 | 1.385105 |
Solvation input
| CPCM Dielectric | -0.11570498Eh |
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 | -2045.13372757 | Eh |
| Nuclear Repulsion | 2746.63599608 | Eh |
| Electronic Energy | -4791.76972366 | Eh |
| One Electron Energy | -8239.32618733 | Eh |
| Two Electron Energy | 3447.55646367 | Eh |
| Potential Energy | -4084.14181077 | Eh |
| Kinetic Energy | 2039.00808320 | Eh |
| Virial Ratio | 2.00300423 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.79897 | -16.81041 | 7.98856 |
| y | 14.84171 | -14.96637 | -0.12466 |
| z | -5.60509 | 6.19091 | 0.58582 |
| μ [Debye] | 20.36229 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13372757 | Eh |
| Dispersion correction | -0.02544851 | Eh |
| Final Single Point Energy | -2045.15917609 | Eh |
| CPCM Dielectric | -0.11570498 | Eh |
| Nuclear Repulsion | 2746.63599608 | Eh |
Report data
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