GENERAL INFO
| Title: | difenoconazole_RR_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466286 |
| 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 | 1.734685 |
| Cl2 | C27 | 1.732014 |
| O3 | C9 | 1.395674 |
| O3 | C10 | 1.431856 |
| O4 | C12 | 1.419735 |
| O4 | C9 | 1.394875 |
| O5 | C19 | 1.360981 |
| O5 | C22 | 1.375591 |
| N6 | N7 | 1.336268 |
| N6 | C11 | 1.447850 |
| N6 | C20 | 1.323474 |
| N7 | C21 | 1.318227 |
| N7 | H45 | 1.016396 |
| N8 | C21 | 1.323864 |
| N8 | C20 | 1.323212 |
| C9 | C11 | 1.529661 |
| C9 | C13 | 1.525330 |
| C10 | C12 | 1.533911 |
| C10 | C14 | 1.510855 |
| C10 | H28 | 1.092232 |
| C11 | H30 | 1.088199 |
| C11 | H29 | 1.088149 |
| C12 | H32 | 1.094966 |
| C12 | H31 | 1.088780 |
| C13 | C16 | 1.393229 |
| C13 | C15 | 1.392787 |
| C14 | H34 | 1.090949 |
| C14 | H33 | 1.089827 |
| C14 | H35 | 1.091148 |
| C15 | C17 | 1.386571 |
| C16 | H36 | 1.080904 |
| C16 | C18 | 1.381304 |
| C17 | H37 | 1.081622 |
| C17 | C19 | 1.387296 |
| C18 | C19 | 1.387755 |
| C18 | H38 | 1.081895 |
| C20 | H39 | 1.078097 |
| C21 | H40 | 1.077896 |
| C22 | C24 | 1.387974 |
| C22 | C23 | 1.384835 |
| C23 | C25 | 1.386771 |
| C23 | H41 | 1.082101 |
| C24 | H42 | 1.082674 |
| C24 | C26 | 1.385145 |
| C25 | H43 | 1.081381 |
| C25 | C27 | 1.385068 |
| C26 | H44 | 1.081331 |
| C26 | C27 | 1.387040 |
Solvation input
| CPCM Dielectric | -0.11568021Eh |
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 | -2045.13368177 | Eh |
| Nuclear Repulsion | 2748.18804331 | Eh |
| Electronic Energy | -4793.32172509 | Eh |
| One Electron Energy | -8242.42663326 | Eh |
| Two Electron Energy | 3449.10490817 | Eh |
| Potential Energy | -4084.14217739 | Eh |
| Kinetic Energy | 2039.00849562 | Eh |
| Virial Ratio | 2.00300400 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.77807 | -16.86255 | 7.91552 |
| y | 14.78736 | -14.93336 | -0.14600 |
| z | -5.37654 | 6.19775 | 0.82121 |
| μ [Debye] | 20.23104 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13368177 | Eh |
| Dispersion correction | -0.02547418 | Eh |
| Final Single Point Energy | -2045.15915595 | Eh |
| CPCM Dielectric | -0.11568021 | Eh |
| Nuclear Repulsion | 2748.18804331 | Eh |
Report data
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