GENERAL INFO
| Title: | difenoconazole_RR_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465242 |
| 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 | 1.734783 |
| Cl2 | C27 | 1.731612 |
| O3 | C10 | 1.429364 |
| O3 | C9 | 1.391914 |
| O4 | C12 | 1.423792 |
| O4 | C9 | 1.400972 |
| O5 | C22 | 1.371652 |
| O5 | C19 | 1.354613 |
| N6 | N7 | 1.336622 |
| N6 | C11 | 1.449612 |
| N6 | C20 | 1.324355 |
| N7 | H45 | 1.016043 |
| N7 | C21 | 1.320533 |
| N8 | C20 | 1.322692 |
| N8 | C21 | 1.321591 |
| C9 | C11 | 1.542975 |
| C9 | C13 | 1.523397 |
| C10 | H28 | 1.091122 |
| C10 | C12 | 1.518634 |
| C10 | C14 | 1.514082 |
| C11 | H30 | 1.087387 |
| C11 | H29 | 1.090954 |
| C12 | H31 | 1.094318 |
| C12 | H32 | 1.089935 |
| C13 | C16 | 1.394279 |
| C13 | C15 | 1.392402 |
| C14 | H35 | 1.090401 |
| C14 | H33 | 1.090659 |
| C14 | H34 | 1.091241 |
| C15 | C17 | 1.387099 |
| C16 | H36 | 1.080443 |
| C16 | C18 | 1.380371 |
| C17 | C19 | 1.387519 |
| C17 | H37 | 1.081749 |
| C18 | H38 | 1.082272 |
| C18 | C19 | 1.388301 |
| C20 | H39 | 1.079083 |
| C21 | H40 | 1.078343 |
| C22 | C24 | 1.384696 |
| C22 | C23 | 1.387960 |
| C23 | H41 | 1.082847 |
| C23 | C25 | 1.385203 |
| C24 | H42 | 1.082527 |
| C24 | C26 | 1.386598 |
| C25 | C27 | 1.387047 |
| C25 | H43 | 1.081616 |
| C26 | C27 | 1.385325 |
| C26 | H44 | 1.081463 |
Solvation input
| CPCM Dielectric | -0.10532691Eh |
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 | -2045.13654597 | Eh |
| Nuclear Repulsion | 2797.37144360 | Eh |
| Electronic Energy | -4842.50798957 | Eh |
| One Electron Energy | -8340.41371719 | Eh |
| Two Electron Energy | 3497.90572762 | Eh |
| Potential Energy | -4084.15597236 | Eh |
| Kinetic Energy | 2039.01942640 | Eh |
| Virial Ratio | 2.00300003 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.27451 | -20.52719 | 7.74732 |
| y | 17.31713 | -15.40846 | 1.90867 |
| z | -9.35360 | 10.66497 | 1.31137 |
| μ [Debye] | 20.55301 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13654597 | Eh |
| Dispersion correction | -0.02643256 | Eh |
| Final Single Point Energy | -2045.16297853 | Eh |
| CPCM Dielectric | -0.10532691 | Eh |
| Nuclear Repulsion | 2797.3714436 | Eh |
Report data
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