GENERAL INFO
| Title: | difenoconazole_RR_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466294 |
| 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 | 1.735720 |
| Cl2 | C27 | 1.731645 |
| O3 | C9 | 1.392025 |
| O3 | C10 | 1.433901 |
| O4 | C12 | 1.420187 |
| O4 | C9 | 1.397085 |
| O5 | C22 | 1.375922 |
| O5 | C19 | 1.360473 |
| N6 | C11 | 1.446694 |
| N6 | C20 | 1.324814 |
| N6 | N7 | 1.336295 |
| N7 | H45 | 1.016712 |
| N7 | C21 | 1.318214 |
| N8 | C21 | 1.323868 |
| N8 | C20 | 1.322833 |
| C9 | C13 | 1.529094 |
| C9 | C11 | 1.534359 |
| C10 | C12 | 1.533688 |
| C10 | H28 | 1.092265 |
| C10 | C14 | 1.511130 |
| C11 | H29 | 1.088223 |
| C11 | H30 | 1.090160 |
| C12 | H32 | 1.095362 |
| C12 | H31 | 1.088566 |
| C13 | C16 | 1.396144 |
| C13 | C15 | 1.392503 |
| C14 | H34 | 1.089516 |
| C14 | H35 | 1.090809 |
| C14 | H33 | 1.090572 |
| C15 | C17 | 1.388273 |
| C16 | H36 | 1.081054 |
| C16 | C18 | 1.379364 |
| C17 | C19 | 1.385854 |
| C17 | H37 | 1.081653 |
| C18 | H38 | 1.082082 |
| C18 | C19 | 1.388126 |
| C20 | H39 | 1.078472 |
| C21 | H40 | 1.077954 |
| C22 | C23 | 1.384789 |
| C22 | C24 | 1.388048 |
| C23 | H41 | 1.082044 |
| C23 | C25 | 1.386750 |
| C24 | C26 | 1.385271 |
| C24 | H42 | 1.082581 |
| C25 | C27 | 1.384998 |
| C25 | H43 | 1.081293 |
| C26 | C27 | 1.387071 |
| C26 | H44 | 1.081404 |
Solvation input
| CPCM Dielectric | -0.11555671Eh |
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 | -2045.12965387 | Eh |
| Nuclear Repulsion | 2824.95077029 | Eh |
| Electronic Energy | -4870.08042416 | Eh |
| One Electron Energy | -8395.56884095 | Eh |
| Two Electron Energy | 3525.48841679 | Eh |
| Potential Energy | -4084.14011524 | Eh |
| Kinetic Energy | 2039.01046137 | Eh |
| Virial Ratio | 2.00300106 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.09052 | -14.52381 | 7.56671 |
| y | 16.97017 | -16.07509 | 0.89508 |
| z | -7.53370 | 8.04806 | 0.51435 |
| μ [Debye] | 19.41123 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.12965387 | Eh |
| Dispersion correction | -0.02698632 | Eh |
| Final Single Point Energy | -2045.15664018 | Eh |
| CPCM Dielectric | -0.11555671 | Eh |
| Nuclear Repulsion | 2824.95077029 | Eh |
Report data
This HTML file
