GENERAL INFO
| Title: | difenoconazole_RR_CONF12_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465342 |
| 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 | 1.734825 |
| Cl2 | C27 | 1.731459 |
| O3 | C10 | 1.429360 |
| O3 | C9 | 1.392963 |
| O4 | C9 | 1.392512 |
| O4 | C12 | 1.417977 |
| O5 | C19 | 1.356123 |
| O5 | C22 | 1.372175 |
| N6 | C20 | 1.313363 |
| N6 | C11 | 1.447221 |
| N6 | N7 | 1.342570 |
| N7 | C21 | 1.292487 |
| N8 | C21 | 1.355900 |
| N8 | C20 | 1.324715 |
| N8 | H45 | 1.013821 |
| C9 | C11 | 1.530333 |
| C9 | C13 | 1.525881 |
| C10 | H28 | 1.092833 |
| C10 | C14 | 1.511156 |
| C10 | C12 | 1.535055 |
| C11 | H30 | 1.088176 |
| C11 | H29 | 1.088064 |
| C12 | H31 | 1.089502 |
| C12 | H32 | 1.095429 |
| C13 | C16 | 1.393820 |
| C13 | C15 | 1.392005 |
| C14 | H33 | 1.091374 |
| C14 | H35 | 1.090194 |
| C14 | H34 | 1.091093 |
| C15 | C17 | 1.387067 |
| C16 | H36 | 1.081419 |
| C16 | C18 | 1.380634 |
| C17 | C19 | 1.387509 |
| C17 | H37 | 1.081767 |
| C18 | H38 | 1.082193 |
| C18 | C19 | 1.388517 |
| C20 | H39 | 1.077520 |
| C21 | H40 | 1.077028 |
| C22 | C24 | 1.387542 |
| C22 | C23 | 1.384234 |
| C23 | H41 | 1.082440 |
| C23 | C25 | 1.386898 |
| C24 | H42 | 1.082671 |
| C24 | C26 | 1.384905 |
| C25 | H43 | 1.081325 |
| C25 | C27 | 1.385076 |
| C26 | H44 | 1.081565 |
| C26 | C27 | 1.386976 |
Solvation input
| CPCM Dielectric | -0.10441418Eh |
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 | -2045.15065182 | Eh |
| Nuclear Repulsion | 2746.94325534 | Eh |
| Electronic Energy | -4792.09390716 | Eh |
| One Electron Energy | -8242.06432461 | Eh |
| Two Electron Energy | 3449.97041746 | Eh |
| Potential Energy | -4084.21031678 | Eh |
| Kinetic Energy | 2039.05966496 | Eh |
| Virial Ratio | 2.00298715 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.60122 | 19.88554 | -9.71568 |
| y | -10.37173 | 11.31174 | 0.94001 |
| z | 7.49314 | -9.94524 | -2.45210 |
| μ [Debye] | 25.58152 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15065182 | Eh |
| Dispersion correction | -0.02526602 | Eh |
| Final Single Point Energy | -2045.17591784 | Eh |
| CPCM Dielectric | -0.10441418 | Eh |
| Nuclear Repulsion | 2746.94325534 | Eh |
Report data
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