GENERAL INFO
| Title: | difenoconazole_RR_CONF46_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466301 |
| 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 | 1.733966 |
| Cl2 | C27 | 1.731849 |
| O3 | C9 | 1.400426 |
| O3 | C10 | 1.435534 |
| O4 | C9 | 1.392842 |
| O4 | C12 | 1.417409 |
| O5 | C22 | 1.375101 |
| O5 | C19 | 1.360878 |
| N6 | C11 | 1.448240 |
| N6 | N7 | 1.336443 |
| N6 | C20 | 1.323431 |
| N7 | H45 | 1.016585 |
| N7 | C21 | 1.318425 |
| N8 | C20 | 1.322877 |
| N8 | C21 | 1.324428 |
| C9 | C11 | 1.529653 |
| C9 | C13 | 1.524663 |
| C10 | C12 | 1.527380 |
| C10 | H28 | 1.093073 |
| C10 | C14 | 1.509177 |
| C11 | H30 | 1.087835 |
| C11 | H29 | 1.089252 |
| C12 | H32 | 1.096027 |
| C12 | H31 | 1.088406 |
| C13 | C16 | 1.391125 |
| C13 | C15 | 1.394976 |
| C14 | H34 | 1.089759 |
| C14 | H35 | 1.091034 |
| C14 | H33 | 1.090700 |
| C15 | C17 | 1.383798 |
| C16 | C18 | 1.384008 |
| C16 | H36 | 1.080499 |
| C17 | H37 | 1.082109 |
| C17 | C19 | 1.387879 |
| C18 | H38 | 1.081307 |
| C18 | C19 | 1.387351 |
| C20 | H39 | 1.078420 |
| C21 | H40 | 1.077881 |
| C22 | C23 | 1.384673 |
| C22 | C24 | 1.388016 |
| C23 | H41 | 1.082127 |
| C23 | C25 | 1.386847 |
| C24 | C26 | 1.385132 |
| C24 | H42 | 1.082516 |
| C25 | H43 | 1.081209 |
| C25 | C27 | 1.385122 |
| C26 | H44 | 1.081327 |
| C26 | C27 | 1.386947 |
Solvation input
| CPCM Dielectric | -0.11737583Eh |
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 | -2045.13371946 | Eh |
| Nuclear Repulsion | 2728.62821870 | Eh |
| Electronic Energy | -4773.76193816 | Eh |
| One Electron Energy | -8203.27890723 | Eh |
| Two Electron Energy | 3429.51696907 | Eh |
| Potential Energy | -4084.14699299 | Eh |
| Kinetic Energy | 2039.01327354 | Eh |
| Virial Ratio | 2.00300167 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.85981 | -13.17623 | 7.68358 |
| y | 10.09673 | -10.34552 | -0.24879 |
| z | -9.59414 | 7.06695 | -2.52718 |
| μ [Debye] | 20.56910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13371946 | Eh |
| Dispersion correction | -0.02523135 | Eh |
| Final Single Point Energy | -2045.15895081 | Eh |
| CPCM Dielectric | -0.11737583 | Eh |
| Nuclear Repulsion | 2728.6282187 | Eh |
Report data
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