GENERAL INFO
| Title: | difenoconazole_RR_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438480 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.733827 |
| Cl2 | C27 | 1.732028 |
| O3 | C9 | 1.390127 |
| O3 | C10 | 1.421378 |
| O4 | C9 | 1.403064 |
| O4 | C12 | 1.419897 |
| O5 | C22 | 1.367404 |
| O5 | C19 | 1.360031 |
| N6 | N7 | 1.334369 |
| N6 | C11 | 1.437670 |
| N6 | C20 | 1.335732 |
| N7 | C21 | 1.307258 |
| N8 | C20 | 1.310411 |
| N8 | C21 | 1.348020 |
| C9 | C11 | 1.534832 |
| C9 | C13 | 1.527481 |
| C10 | C14 | 1.516472 |
| C10 | H28 | 1.091405 |
| C10 | C12 | 1.523993 |
| C11 | H30 | 1.089214 |
| C11 | H29 | 1.087502 |
| C12 | H31 | 1.093730 |
| C12 | H32 | 1.091605 |
| C13 | C15 | 1.393000 |
| C13 | C16 | 1.392786 |
| C14 | H34 | 1.090980 |
| C14 | H35 | 1.090438 |
| C14 | H33 | 1.090976 |
| C15 | C17 | 1.386810 |
| C16 | C18 | 1.382489 |
| C16 | H36 | 1.080651 |
| C17 | H37 | 1.081874 |
| C17 | C19 | 1.386964 |
| C18 | C19 | 1.386320 |
| C18 | H38 | 1.082143 |
| C20 | H39 | 1.078241 |
| C21 | H40 | 1.079071 |
| C22 | C23 | 1.386382 |
| C22 | C24 | 1.388873 |
| C23 | H41 | 1.082275 |
| C23 | C25 | 1.385755 |
| C24 | C26 | 1.385476 |
| C24 | H42 | 1.082501 |
| C25 | H43 | 1.081321 |
| C25 | C27 | 1.385368 |
| C26 | H44 | 1.081310 |
| C26 | C27 | 1.385923 |
Solvation input
| CPCM Dielectric | -0.02998606Eh |
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 | -2044.69708718 | Eh |
| Nuclear Repulsion | 2720.56309984 | Eh |
| Electronic Energy | -4765.26018702 | Eh |
| One Electron Energy | -8211.65095865 | Eh |
| Two Electron Energy | 3446.39077163 | Eh |
| Potential Energy | -4083.40906607 | Eh |
| Kinetic Energy | 2038.71197889 | Eh |
| Virial Ratio | 2.00293573 | |
| Dispersion correction | -0.025000767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.63379 | -26.12906 | -0.49527 |
| y | -4.02136 | 2.75890 | -1.26246 |
| z | -8.54304 | 7.01302 | -1.53002 |
| μ [Debye] | 5.19676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.69708718 | Eh |
| Final Single Point Energy | -2044.72208795 | |
| CPCM Dielectric | -0.02998606 | Eh |
| Nuclear Repulsion | 2720.56309984 | Eh |
| Dispersion correction | -0.025000767 | Eh |
Report data
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