GENERAL INFO
| Title: | difenoconazole_RR_CONF61_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466305 |
| 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 | 1.734136 |
| Cl2 | C27 | 1.732137 |
| O3 | C9 | 1.392128 |
| O3 | C10 | 1.428866 |
| O4 | C12 | 1.425173 |
| O4 | C9 | 1.401922 |
| O5 | C19 | 1.360143 |
| O5 | C22 | 1.376036 |
| N6 | N7 | 1.337545 |
| N6 | C20 | 1.323780 |
| N6 | C11 | 1.448506 |
| N7 | H45 | 1.016985 |
| N7 | C21 | 1.318247 |
| N8 | C21 | 1.323629 |
| N8 | C20 | 1.322788 |
| C9 | C11 | 1.541133 |
| C9 | C13 | 1.526370 |
| C10 | H28 | 1.090510 |
| C10 | C14 | 1.514762 |
| C10 | C12 | 1.521859 |
| C11 | H30 | 1.088494 |
| C11 | H29 | 1.089875 |
| C12 | H32 | 1.090282 |
| C12 | H31 | 1.092275 |
| C13 | C16 | 1.394623 |
| C13 | C15 | 1.391617 |
| C14 | H35 | 1.090938 |
| C14 | H34 | 1.090293 |
| C14 | H33 | 1.090063 |
| C15 | C17 | 1.387742 |
| C16 | C18 | 1.380731 |
| C16 | H36 | 1.080259 |
| C17 | H37 | 1.081377 |
| C17 | C19 | 1.386571 |
| C18 | C19 | 1.388062 |
| C18 | H38 | 1.081781 |
| C20 | H39 | 1.079316 |
| C21 | H40 | 1.077978 |
| C22 | C24 | 1.384601 |
| C22 | C23 | 1.387397 |
| C23 | H41 | 1.082629 |
| C23 | C25 | 1.385185 |
| C24 | H42 | 1.082236 |
| C24 | C26 | 1.386869 |
| C25 | H43 | 1.081277 |
| C25 | C27 | 1.387111 |
| C26 | H44 | 1.081355 |
| C26 | C27 | 1.385331 |
Solvation input
| CPCM Dielectric | -0.11847495Eh |
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 | -2045.13036989 | Eh |
| Nuclear Repulsion | 2807.66066529 | Eh |
| Electronic Energy | -4852.79103518 | Eh |
| One Electron Energy | -8360.96527233 | Eh |
| Two Electron Energy | 3508.17423715 | Eh |
| Potential Energy | -4084.13391904 | Eh |
| Kinetic Energy | 2039.00354915 | Eh |
| Virial Ratio | 2.00300481 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.34166 | -19.34327 | 7.99839 |
| y | 18.25871 | -16.77542 | 1.48329 |
| z | -6.08556 | 7.56128 | 1.47572 |
| μ [Debye] | 21.01440 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13036989 | Eh |
| Dispersion correction | -0.02701147 | Eh |
| Final Single Point Energy | -2045.15738136 | Eh |
| CPCM Dielectric | -0.11847495 | Eh |
| Nuclear Repulsion | 2807.66066529 | Eh |
Report data
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