GENERAL INFO
| Title: | difenoconazole_RR_CONF88_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466441 |
| 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 | 1.733882 |
| Cl2 | C27 | 1.731915 |
| O3 | C9 | 1.392930 |
| O3 | C10 | 1.430885 |
| O4 | C9 | 1.397237 |
| O4 | C12 | 1.421147 |
| O5 | C19 | 1.362279 |
| O5 | C22 | 1.374983 |
| N6 | C20 | 1.314258 |
| N6 | N7 | 1.345663 |
| N6 | C11 | 1.448156 |
| N7 | C21 | 1.293366 |
| N8 | C20 | 1.324279 |
| N8 | C21 | 1.355605 |
| N8 | H45 | 1.014470 |
| C9 | C11 | 1.532404 |
| C9 | C13 | 1.526454 |
| C10 | H28 | 1.091313 |
| C10 | C14 | 1.512066 |
| C10 | C12 | 1.537267 |
| C11 | H29 | 1.089013 |
| C11 | H30 | 1.086889 |
| C12 | H31 | 1.088424 |
| C12 | H32 | 1.094034 |
| C13 | C15 | 1.392608 |
| C13 | C16 | 1.392929 |
| C14 | H34 | 1.090936 |
| C14 | H33 | 1.089458 |
| C14 | H35 | 1.090317 |
| C15 | C17 | 1.385878 |
| C16 | C18 | 1.381941 |
| C16 | H36 | 1.081189 |
| C17 | H37 | 1.081893 |
| C17 | C19 | 1.387219 |
| C18 | H38 | 1.081861 |
| C18 | C19 | 1.386570 |
| C20 | H39 | 1.077714 |
| C21 | H40 | 1.076630 |
| C22 | C24 | 1.387952 |
| C22 | C23 | 1.384655 |
| C23 | H41 | 1.082014 |
| C23 | C25 | 1.386938 |
| C24 | C26 | 1.385031 |
| C24 | H42 | 1.082640 |
| C25 | C27 | 1.384984 |
| C25 | H43 | 1.081306 |
| C26 | H44 | 1.081262 |
| C26 | C27 | 1.386966 |
Solvation input
| CPCM Dielectric | -0.12138795Eh |
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 | -2045.14134392 | Eh |
| Nuclear Repulsion | 2808.72916763 | Eh |
| Electronic Energy | -4853.87051155 | Eh |
| One Electron Energy | -8365.30112410 | Eh |
| Two Electron Energy | 3511.43061255 | Eh |
| Potential Energy | -4084.17219902 | Eh |
| Kinetic Energy | 2039.03085509 | Eh |
| Virial Ratio | 2.00299676 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.11312 | 19.34760 | -7.76552 |
| y | -13.27231 | 15.81473 | 2.54242 |
| z | 11.77587 | -7.37867 | 4.39720 |
| μ [Debye] | 23.58573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14134392 | Eh |
| Dispersion correction | -0.02656156 | Eh |
| Final Single Point Energy | -2045.16790549 | Eh |
| CPCM Dielectric | -0.12138795 | Eh |
| Nuclear Repulsion | 2808.72916763 | Eh |
Report data
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