GENERAL INFO
| Title: | difenoconazole_RS_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/209913 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.734082 |
| Cl2 | C27 | 1.731952 |
| O3 | C10 | 1.425639 |
| O3 | C9 | 1.391647 |
| O4 | C12 | 1.418401 |
| O4 | C9 | 1.404917 |
| O5 | C22 | 1.366249 |
| O5 | C19 | 1.359347 |
| N6 | C11 | 1.438365 |
| N6 | C20 | 1.336128 |
| N6 | N7 | 1.333654 |
| N7 | C21 | 1.308344 |
| N8 | C21 | 1.347502 |
| N8 | C20 | 1.309725 |
| C9 | C11 | 1.538133 |
| C9 | C13 | 1.526641 |
| C10 | C12 | 1.518343 |
| C10 | C14 | 1.506539 |
| C10 | H28 | 1.097760 |
| C11 | H30 | 1.090136 |
| C11 | H29 | 1.088519 |
| C12 | H31 | 1.096028 |
| C12 | H32 | 1.090831 |
| C13 | C15 | 1.393723 |
| C13 | C16 | 1.392238 |
| C14 | H35 | 1.090922 |
| C14 | H34 | 1.090544 |
| C14 | H33 | 1.089991 |
| C15 | C17 | 1.384413 |
| C16 | C18 | 1.384659 |
| C16 | H36 | 1.081023 |
| C17 | C19 | 1.386931 |
| C17 | H37 | 1.082077 |
| C18 | C19 | 1.387028 |
| C18 | H38 | 1.081880 |
| C20 | H39 | 1.079057 |
| C21 | H40 | 1.079036 |
| C22 | C24 | 1.388520 |
| C22 | C23 | 1.387295 |
| C23 | C25 | 1.385289 |
| C23 | H41 | 1.082393 |
| C24 | C26 | 1.385994 |
| C24 | H42 | 1.082458 |
| C25 | C27 | 1.385704 |
| C25 | H43 | 1.081515 |
| C26 | C27 | 1.386130 |
| C26 | H44 | 1.081406 |
Solvation input
| CPCM Dielectric | -0.03066854Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.0000 |
| 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 | -2044.69772431 | Eh |
| Nuclear Repulsion | 2748.67313225 | Eh |
| Electronic Energy | -4793.37085656 | Eh |
| One Electron Energy | -8268.30798950 | Eh |
| Two Electron Energy | 3474.93713294 | Eh |
| Potential Energy | -4083.39557771 | Eh |
| Kinetic Energy | 2038.69785339 | Eh |
| Virial Ratio | 2.00294299 | |
| Dispersion correction | -0.024874621 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.20530 | -24.29121 | 0.91409 |
| y | 0.42748 | 1.15666 | 1.58414 |
| z | -10.26112 | 9.80268 | -0.45844 |
| μ [Debye] | 4.79264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69772431 | Eh |
| Final Single Point Energy | -2044.72259893 | |
| CPCM Dielectric | -0.03066854 | Eh |
| Nuclear Repulsion | 2748.67313225 | Eh |
| Dispersion correction | -0.024874621 | Eh |
Report data
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