GENERAL INFO
| Title: | difenoconazole_RR_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466274 |
| 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 | 1.734680 |
| Cl2 | C27 | 1.731443 |
| O3 | C9 | 1.401077 |
| O3 | C10 | 1.436759 |
| O4 | C12 | 1.417309 |
| O4 | C9 | 1.388303 |
| O5 | C22 | 1.371625 |
| O5 | C19 | 1.354703 |
| N6 | C11 | 1.449518 |
| N6 | C20 | 1.324493 |
| N6 | N7 | 1.336887 |
| N7 | H45 | 1.016799 |
| N7 | C21 | 1.320388 |
| N8 | C20 | 1.322356 |
| N8 | C21 | 1.321929 |
| C9 | C11 | 1.538293 |
| C9 | C13 | 1.526647 |
| C10 | C14 | 1.507838 |
| C10 | C12 | 1.521913 |
| C10 | H28 | 1.094459 |
| C11 | H30 | 1.090367 |
| C11 | H29 | 1.087664 |
| C12 | H31 | 1.088814 |
| C12 | H32 | 1.096535 |
| C13 | C16 | 1.394141 |
| C13 | C15 | 1.393312 |
| C14 | H34 | 1.091037 |
| C14 | H35 | 1.090893 |
| C14 | H33 | 1.090121 |
| C15 | C17 | 1.386886 |
| C16 | H36 | 1.080653 |
| C16 | C18 | 1.380822 |
| C17 | H37 | 1.081861 |
| C17 | C19 | 1.388045 |
| C18 | C19 | 1.388066 |
| C18 | H38 | 1.082241 |
| C20 | H39 | 1.079119 |
| C21 | H40 | 1.078358 |
| C22 | C24 | 1.387912 |
| C22 | C23 | 1.384835 |
| C23 | C25 | 1.386748 |
| C23 | H41 | 1.082451 |
| C24 | H42 | 1.082856 |
| C24 | C26 | 1.385222 |
| C25 | H43 | 1.081651 |
| C25 | C27 | 1.385446 |
| C26 | H44 | 1.081647 |
| C26 | C27 | 1.387011 |
Solvation input
| CPCM Dielectric | -0.10358446Eh |
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 | -2045.13739973 | Eh |
| Nuclear Repulsion | 2792.67724502 | Eh |
| Electronic Energy | -4837.81464474 | Eh |
| One Electron Energy | -8330.77138075 | Eh |
| Two Electron Energy | 3492.95673600 | Eh |
| Potential Energy | -4084.15323541 | Eh |
| Kinetic Energy | 2039.01583569 | Eh |
| Virial Ratio | 2.00300222 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.21652 | -23.62646 | 7.59005 |
| y | -0.68695 | -0.33314 | -1.02009 |
| z | -19.39897 | 18.98262 | -0.41635 |
| μ [Debye] | 19.49458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13739973 | Eh |
| Dispersion correction | -0.0262033 | Eh |
| Final Single Point Energy | -2045.16360302 | Eh |
| CPCM Dielectric | -0.10358446 | Eh |
| Nuclear Repulsion | 2792.67724502 | Eh |
Report data
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