GENERAL INFO
| Title: | difenoconazole_RR_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466273 |
| 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 | 1.734839 |
| Cl2 | C27 | 1.731235 |
| O3 | C9 | 1.400986 |
| O3 | C10 | 1.437038 |
| O4 | C12 | 1.417095 |
| O4 | C9 | 1.388352 |
| O5 | C19 | 1.354302 |
| O5 | C22 | 1.372206 |
| N6 | C11 | 1.449205 |
| N6 | N7 | 1.336721 |
| N6 | C20 | 1.323970 |
| N7 | C21 | 1.319916 |
| N7 | H45 | 1.016332 |
| N8 | C20 | 1.322122 |
| N8 | C21 | 1.321545 |
| C9 | C11 | 1.537578 |
| C9 | C13 | 1.526810 |
| C10 | C12 | 1.522789 |
| C10 | H28 | 1.094284 |
| C10 | C14 | 1.508187 |
| C11 | H29 | 1.087875 |
| C11 | H30 | 1.090390 |
| C12 | H32 | 1.096525 |
| C12 | H31 | 1.088849 |
| C13 | C16 | 1.394367 |
| C13 | C15 | 1.393063 |
| C14 | H33 | 1.091062 |
| C14 | H35 | 1.090131 |
| C14 | H34 | 1.090843 |
| C15 | C17 | 1.387409 |
| C16 | C18 | 1.380434 |
| C16 | H36 | 1.080665 |
| C17 | H37 | 1.081679 |
| C17 | C19 | 1.387939 |
| C18 | C19 | 1.388565 |
| C18 | H38 | 1.082184 |
| C20 | H39 | 1.079100 |
| C21 | H40 | 1.078363 |
| C22 | C23 | 1.384681 |
| C22 | C24 | 1.387631 |
| C23 | H41 | 1.082487 |
| C23 | C25 | 1.386568 |
| C24 | H42 | 1.082775 |
| C24 | C26 | 1.385412 |
| C25 | H43 | 1.081562 |
| C25 | C27 | 1.385336 |
| C26 | H44 | 1.081603 |
| C26 | C27 | 1.386936 |
Solvation input
| CPCM Dielectric | -0.10337366Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.13741399 | Eh |
| Nuclear Repulsion | 2789.29006263 | Eh |
| Electronic Energy | -4834.42747662 | Eh |
| One Electron Energy | -8324.07741318 | Eh |
| Two Electron Energy | 3489.64993657 | Eh |
| Potential Energy | -4084.15838789 | Eh |
| Kinetic Energy | 2039.02097390 | Eh |
| Virial Ratio | 2.00299969 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.99192 | -23.31349 | 7.67842 |
| y | -0.50251 | -0.44262 | -0.94512 |
| z | -19.43149 | 18.98117 | -0.45033 |
| μ [Debye] | 19.69758 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13741399 | Eh |
| Dispersion correction | -0.02614585 | Eh |
| Final Single Point Energy | -2045.16355984 | Eh |
| CPCM Dielectric | -0.10337366 | Eh |
| Nuclear Repulsion | 2789.29006263 | Eh |
Report data
This HTML file
