GENERAL INFO
| Title: | difenoconazole_RR_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466386 |
| 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 | 1.734346 |
| Cl2 | C27 | 1.731294 |
| O3 | C9 | 1.399080 |
| O3 | C10 | 1.431725 |
| O4 | C9 | 1.394926 |
| O4 | C12 | 1.420885 |
| O5 | C22 | 1.370648 |
| O5 | C19 | 1.356615 |
| N6 | N7 | 1.343375 |
| N6 | C11 | 1.448611 |
| N6 | C20 | 1.313751 |
| N7 | C21 | 1.293094 |
| N8 | C20 | 1.325452 |
| N8 | C21 | 1.355958 |
| N8 | H45 | 1.014191 |
| C9 | C11 | 1.544606 |
| C9 | C13 | 1.521289 |
| C10 | C12 | 1.518875 |
| C10 | H28 | 1.091325 |
| C10 | C14 | 1.514083 |
| C11 | H30 | 1.090173 |
| C11 | H29 | 1.086920 |
| C12 | H32 | 1.089874 |
| C12 | H31 | 1.095169 |
| C13 | C15 | 1.392705 |
| C13 | C16 | 1.392923 |
| C14 | H34 | 1.091268 |
| C14 | H35 | 1.090544 |
| C14 | H33 | 1.090924 |
| C15 | C17 | 1.386414 |
| C16 | C18 | 1.381609 |
| C16 | H36 | 1.080408 |
| C17 | C19 | 1.387668 |
| C17 | H37 | 1.081843 |
| C18 | C19 | 1.387483 |
| C18 | H38 | 1.082235 |
| C20 | H39 | 1.077372 |
| C21 | H40 | 1.077041 |
| C22 | C23 | 1.387705 |
| C22 | C24 | 1.384260 |
| C23 | C25 | 1.385087 |
| C23 | H41 | 1.082484 |
| C24 | H42 | 1.081926 |
| C24 | C26 | 1.386524 |
| C25 | C27 | 1.386302 |
| C25 | H43 | 1.081135 |
| C26 | H44 | 1.081090 |
| C26 | C27 | 1.384639 |
Solvation input
| CPCM Dielectric | -0.10868676Eh |
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 | -2045.14846450 | Eh |
| Nuclear Repulsion | 2784.63040441 | Eh |
| Electronic Energy | -4829.77886891 | Eh |
| One Electron Energy | -8317.42158545 | Eh |
| Two Electron Energy | 3487.64271654 | Eh |
| Potential Energy | -4084.19205728 | Eh |
| Kinetic Energy | 2039.04359278 | Eh |
| Virial Ratio | 2.00299399 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -31.53572 | 22.76243 | -8.77329 |
| y | -13.69800 | 15.86564 | 2.16763 |
| z | -14.72291 | 11.08042 | -3.64249 |
| μ [Debye] | 24.76617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.1484645 | Eh |
| Dispersion correction | -0.02565053 | Eh |
| Final Single Point Energy | -2045.17411503 | Eh |
| CPCM Dielectric | -0.10868676 | Eh |
| Nuclear Repulsion | 2784.63040441 | Eh |
Report data
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