GENERAL INFO
| Title: | difenoconazole_RR_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466422 |
| 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 | 1.735994 |
| Cl2 | C27 | 1.731885 |
| O3 | C10 | 1.435942 |
| O3 | C9 | 1.401529 |
| O4 | C9 | 1.391077 |
| O4 | C12 | 1.417100 |
| O5 | C22 | 1.375951 |
| O5 | C19 | 1.360558 |
| N6 | N7 | 1.344406 |
| N6 | C11 | 1.446726 |
| N6 | C20 | 1.314137 |
| N7 | C21 | 1.293954 |
| N8 | H45 | 1.014256 |
| N8 | C20 | 1.323991 |
| N8 | C21 | 1.355400 |
| C9 | C11 | 1.533179 |
| C9 | C13 | 1.530664 |
| C10 | H28 | 1.093070 |
| C10 | C14 | 1.509728 |
| C10 | C12 | 1.529831 |
| C11 | H29 | 1.089329 |
| C11 | H30 | 1.087650 |
| C12 | H32 | 1.096318 |
| C12 | H31 | 1.088368 |
| C13 | C15 | 1.392069 |
| C13 | C16 | 1.396238 |
| C14 | H33 | 1.089835 |
| C14 | H34 | 1.090906 |
| C14 | H35 | 1.090745 |
| C15 | C17 | 1.389381 |
| C16 | H36 | 1.080756 |
| C16 | C18 | 1.379302 |
| C17 | H37 | 1.081462 |
| C17 | C19 | 1.385262 |
| C18 | C19 | 1.388756 |
| C18 | H38 | 1.081992 |
| C20 | H39 | 1.077817 |
| C21 | H40 | 1.076566 |
| C22 | C24 | 1.384883 |
| C22 | C23 | 1.387808 |
| C23 | C25 | 1.385248 |
| C23 | H41 | 1.082596 |
| C24 | C26 | 1.386897 |
| C24 | H42 | 1.082181 |
| C25 | H43 | 1.081342 |
| C25 | C27 | 1.387277 |
| C26 | H44 | 1.081340 |
| C26 | C27 | 1.385338 |
Solvation input
| CPCM Dielectric | -0.11459906Eh |
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 | -2045.14072412 | Eh |
| Nuclear Repulsion | 2814.66353985 | Eh |
| Electronic Energy | -4859.80426397 | Eh |
| One Electron Energy | -8377.00780529 | Eh |
| Two Electron Energy | 3517.20354132 | Eh |
| Potential Energy | -4084.16272994 | Eh |
| Kinetic Energy | 2039.02200582 | Eh |
| Virial Ratio | 2.00300081 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.72581 | 18.49409 | -7.23172 |
| y | -13.48519 | 15.55344 | 2.06826 |
| z | -10.92184 | 13.60357 | 2.68173 |
| μ [Debye] | 20.29736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14072412 | Eh |
| Dispersion correction | -0.02632256 | Eh |
| Final Single Point Energy | -2045.16704667 | Eh |
| CPCM Dielectric | -0.11459906 | Eh |
| Nuclear Repulsion | 2814.66353985 | Eh |
Report data
This HTML file
