GENERAL INFO
| Title: | difenoconazole_RR_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465350 |
| 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 | 1.735425 |
| Cl2 | C27 | 1.732233 |
| O3 | C9 | 1.396552 |
| O3 | C10 | 1.432663 |
| O4 | C9 | 1.392459 |
| O4 | C12 | 1.416684 |
| O5 | C19 | 1.357694 |
| O5 | C22 | 1.369345 |
| N6 | C11 | 1.446691 |
| N6 | N7 | 1.342995 |
| N6 | C20 | 1.313736 |
| N7 | C21 | 1.293561 |
| N8 | C21 | 1.357362 |
| N8 | C20 | 1.325140 |
| N8 | H45 | 1.014138 |
| C9 | C11 | 1.533924 |
| C9 | C13 | 1.525608 |
| C10 | C14 | 1.510050 |
| C10 | H28 | 1.094681 |
| C10 | C12 | 1.526257 |
| C11 | H30 | 1.087623 |
| C11 | H29 | 1.088560 |
| C12 | H32 | 1.096389 |
| C12 | H31 | 1.089064 |
| C13 | C15 | 1.395214 |
| C13 | C16 | 1.391767 |
| C14 | H35 | 1.090303 |
| C14 | H33 | 1.091434 |
| C14 | H34 | 1.091051 |
| C15 | C17 | 1.383511 |
| C16 | C18 | 1.384513 |
| C16 | H36 | 1.080827 |
| C17 | C19 | 1.387633 |
| C17 | H37 | 1.082209 |
| C18 | H38 | 1.082129 |
| C18 | C19 | 1.387255 |
| C20 | H39 | 1.078374 |
| C21 | H40 | 1.077368 |
| C22 | C24 | 1.385944 |
| C22 | C23 | 1.388273 |
| C23 | C25 | 1.385454 |
| C23 | H41 | 1.082982 |
| C24 | C26 | 1.386086 |
| C24 | H42 | 1.082546 |
| C25 | C27 | 1.386742 |
| C25 | H43 | 1.081571 |
| C26 | H44 | 1.081756 |
| C26 | C27 | 1.385363 |
Solvation input
| CPCM Dielectric | -0.10500597Eh |
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 | -2045.15077841 | Eh |
| Nuclear Repulsion | 2722.37021043 | Eh |
| Electronic Energy | -4767.52098883 | Eh |
| One Electron Energy | -8192.93172428 | Eh |
| Two Electron Energy | 3425.41073545 | Eh |
| Potential Energy | -4084.17663635 | Eh |
| Kinetic Energy | 2039.02585794 | Eh |
| Virial Ratio | 2.00300385 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.22530 | 13.61198 | -10.61331 |
| y | -11.27863 | 11.92390 | 0.64527 |
| z | -6.39390 | 5.74563 | -0.64828 |
| μ [Debye] | 27.07690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15077841 | Eh |
| Dispersion correction | -0.02475832 | Eh |
| Final Single Point Energy | -2045.17553673 | Eh |
| CPCM Dielectric | -0.10500597 | Eh |
| Nuclear Repulsion | 2722.37021043 | Eh |
Report data
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