GENERAL INFO
| Title: | difenoconazole_RR_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465344 |
| 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 | 1.734236 |
| Cl2 | C27 | 1.730904 |
| O3 | C10 | 1.431036 |
| O3 | C9 | 1.395512 |
| O4 | C9 | 1.391910 |
| O4 | C12 | 1.416533 |
| O5 | C22 | 1.372433 |
| O5 | C19 | 1.354893 |
| N6 | C11 | 1.447035 |
| N6 | N7 | 1.342650 |
| N6 | C20 | 1.313812 |
| N7 | C21 | 1.293026 |
| N8 | C20 | 1.324853 |
| N8 | H45 | 1.014111 |
| N8 | C21 | 1.356433 |
| C9 | C11 | 1.532569 |
| C9 | C13 | 1.525630 |
| C10 | C12 | 1.532144 |
| C10 | H28 | 1.093526 |
| C10 | C14 | 1.510551 |
| C11 | H30 | 1.088219 |
| C11 | H29 | 1.087592 |
| C12 | H31 | 1.089446 |
| C12 | H32 | 1.095897 |
| C13 | C16 | 1.390438 |
| C13 | C15 | 1.395912 |
| C14 | H33 | 1.090212 |
| C14 | H34 | 1.091393 |
| C14 | H35 | 1.091276 |
| C15 | C17 | 1.382515 |
| C16 | C18 | 1.385062 |
| C16 | H36 | 1.081434 |
| C17 | H37 | 1.082354 |
| C17 | C19 | 1.389679 |
| C18 | H38 | 1.081502 |
| C18 | C19 | 1.387808 |
| C20 | H39 | 1.077880 |
| C21 | H40 | 1.076886 |
| C22 | C23 | 1.387508 |
| C22 | C24 | 1.385138 |
| C23 | C25 | 1.385299 |
| C23 | H41 | 1.082951 |
| C24 | H42 | 1.082517 |
| C24 | C26 | 1.386688 |
| C25 | C27 | 1.387381 |
| C25 | H43 | 1.081608 |
| C26 | C27 | 1.385753 |
| C26 | H44 | 1.081744 |
Solvation input
| CPCM Dielectric | -0.10434411Eh |
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 | -2045.15101814 | Eh |
| Nuclear Repulsion | 2724.51782806 | Eh |
| Electronic Energy | -4769.66884619 | Eh |
| One Electron Energy | -8197.28216584 | Eh |
| Two Electron Energy | 3427.61331964 | Eh |
| Potential Energy | -4084.18582814 | Eh |
| Kinetic Energy | 2039.03481000 | Eh |
| Virial Ratio | 2.00299956 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.76879 | 15.45382 | -10.31497 |
| y | -11.69434 | 12.42360 | 0.72926 |
| z | -1.07772 | 0.88689 | -0.19082 |
| μ [Debye] | 26.28850 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.15101814 | Eh |
| Dispersion correction | -0.02486914 | Eh |
| Final Single Point Energy | -2045.17588727 | Eh |
| CPCM Dielectric | -0.10434411 | Eh |
| Nuclear Repulsion | 2724.51782806 | Eh |
Report data
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