GENERAL INFO
| Title: | difenoconazole_RR_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210152 |
| 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 | 1.733653 |
| Cl2 | C27 | 1.732072 |
| O3 | C10 | 1.424280 |
| O3 | C9 | 1.392733 |
| O4 | C12 | 1.416020 |
| O4 | C9 | 1.393034 |
| O5 | C22 | 1.368571 |
| O5 | C19 | 1.360860 |
| N6 | C11 | 1.438148 |
| N6 | C20 | 1.335423 |
| N6 | N7 | 1.334458 |
| N7 | C21 | 1.307026 |
| N8 | C21 | 1.348178 |
| N8 | C20 | 1.310654 |
| C9 | C11 | 1.530154 |
| C9 | C13 | 1.528728 |
| C10 | C12 | 1.537236 |
| C10 | C14 | 1.512999 |
| C10 | H28 | 1.092551 |
| C11 | H29 | 1.089055 |
| C11 | H30 | 1.088752 |
| C12 | H32 | 1.095701 |
| C12 | H31 | 1.089783 |
| C13 | C15 | 1.393446 |
| C13 | C16 | 1.392600 |
| C14 | H35 | 1.091580 |
| C14 | H33 | 1.090957 |
| C14 | H34 | 1.090134 |
| C15 | C17 | 1.386298 |
| C16 | C18 | 1.383014 |
| C16 | H36 | 1.081276 |
| C17 | C19 | 1.387436 |
| C17 | H37 | 1.082009 |
| C18 | C19 | 1.385754 |
| C18 | H38 | 1.082092 |
| C20 | H39 | 1.078413 |
| C21 | H40 | 1.079137 |
| C22 | C24 | 1.388938 |
| C22 | C23 | 1.385903 |
| C23 | C25 | 1.386593 |
| C23 | H41 | 1.082255 |
| C24 | C26 | 1.385151 |
| C24 | H42 | 1.082542 |
| C25 | C27 | 1.385323 |
| C25 | H43 | 1.081437 |
| C26 | C27 | 1.386488 |
| C26 | H44 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.02929123Eh |
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 | -2044.69799919 | Eh |
| Nuclear Repulsion | 2720.88515733 | Eh |
| Electronic Energy | -4765.58315652 | Eh |
| One Electron Energy | -8212.02771679 | Eh |
| Two Electron Energy | 3446.44456027 | Eh |
| Potential Energy | -4083.41193040 | Eh |
| Kinetic Energy | 2038.71393121 | Eh |
| Virial Ratio | 2.00293522 | |
| Dispersion correction | -0.024820170 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.11272 | -26.85420 | -0.74148 |
| y | -4.13933 | 2.54108 | -1.59826 |
| z | -10.17455 | 9.20833 | -0.96622 |
| μ [Debye] | 5.10755 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69799919 | Eh |
| Final Single Point Energy | -2044.72281936 | |
| CPCM Dielectric | -0.02929123 | Eh |
| Nuclear Repulsion | 2720.88515733 | Eh |
| Dispersion correction | -0.024820170 | Eh |
Report data
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