GENERAL INFO
| Title: | difenoconazole_RR_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465396 |
| 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 | 1.734072 |
| Cl2 | C27 | 1.732684 |
| O3 | C9 | 1.394105 |
| O3 | C10 | 1.430865 |
| O4 | C9 | 1.396246 |
| O4 | C12 | 1.419424 |
| O5 | C19 | 1.362612 |
| O5 | C22 | 1.375553 |
| N6 | C11 | 1.446719 |
| N6 | N7 | 1.345220 |
| N6 | C20 | 1.313405 |
| N7 | C21 | 1.293501 |
| N8 | C20 | 1.324906 |
| N8 | H45 | 1.014035 |
| N8 | C21 | 1.356166 |
| C9 | C11 | 1.529248 |
| C9 | C13 | 1.526988 |
| C10 | H28 | 1.092096 |
| C10 | C14 | 1.511360 |
| C10 | C12 | 1.535501 |
| C11 | H30 | 1.087902 |
| C11 | H29 | 1.087829 |
| C12 | H31 | 1.088998 |
| C12 | H32 | 1.095130 |
| C13 | C16 | 1.392926 |
| C13 | C15 | 1.392964 |
| C14 | H35 | 1.090912 |
| C14 | H34 | 1.091016 |
| C14 | H33 | 1.089858 |
| C15 | C17 | 1.386664 |
| C16 | C18 | 1.381788 |
| C16 | H36 | 1.081020 |
| C17 | H37 | 1.081738 |
| C17 | C19 | 1.387089 |
| C18 | C19 | 1.386903 |
| C18 | H38 | 1.081960 |
| C20 | H39 | 1.077628 |
| C21 | H40 | 1.076643 |
| C22 | C24 | 1.384595 |
| C22 | C23 | 1.387768 |
| C23 | C25 | 1.384882 |
| C23 | H41 | 1.082646 |
| C24 | C26 | 1.387199 |
| C24 | H42 | 1.082155 |
| C25 | H43 | 1.081241 |
| C25 | C27 | 1.386912 |
| C26 | C27 | 1.385289 |
| C26 | H44 | 1.081303 |
Solvation input
| CPCM Dielectric | -0.11788678Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.14383963 | Eh |
| Nuclear Repulsion | 2746.50689245 | Eh |
| Electronic Energy | -4791.65073208 | Eh |
| One Electron Energy | -8241.23295481 | Eh |
| Two Electron Energy | 3449.58222273 | Eh |
| Potential Energy | -4084.16228534 | Eh |
| Kinetic Energy | 2039.01844571 | Eh |
| Virial Ratio | 2.00300409 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.50861 | 18.54123 | -9.96738 |
| y | -14.40997 | 16.40882 | 1.99886 |
| z | 4.00804 | -3.99387 | 0.01418 |
| μ [Debye] | 25.83950 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14383963 | Eh |
| Dispersion correction | -0.02526034 | Eh |
| Final Single Point Energy | -2045.16909997 | Eh |
| CPCM Dielectric | -0.11788678 | Eh |
| Nuclear Repulsion | 2746.50689245 | Eh |
Report data
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