GENERAL INFO
| Title: | difenoconazole_RR_CONF84_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466314 |
| 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 | 1.734583 |
| Cl2 | C27 | 1.732066 |
| O3 | C10 | 1.435927 |
| O3 | C9 | 1.400418 |
| O4 | C9 | 1.393452 |
| O4 | C12 | 1.418927 |
| O5 | C19 | 1.361107 |
| O5 | C22 | 1.375211 |
| N6 | C20 | 1.324576 |
| N6 | C11 | 1.448364 |
| N6 | N7 | 1.336988 |
| N7 | H45 | 1.016644 |
| N7 | C21 | 1.318654 |
| N8 | C20 | 1.322664 |
| N8 | C21 | 1.323573 |
| C9 | C11 | 1.537408 |
| C9 | C13 | 1.526717 |
| C10 | H28 | 1.094033 |
| C10 | C14 | 1.507558 |
| C10 | C12 | 1.521357 |
| C11 | H29 | 1.087386 |
| C11 | H30 | 1.089984 |
| C12 | H32 | 1.096256 |
| C12 | H31 | 1.088349 |
| C13 | C15 | 1.395487 |
| C13 | C16 | 1.391956 |
| C14 | H34 | 1.089712 |
| C14 | H35 | 1.090694 |
| C14 | H33 | 1.090744 |
| C15 | C17 | 1.383644 |
| C16 | H36 | 1.080290 |
| C16 | C18 | 1.384234 |
| C17 | C19 | 1.387738 |
| C17 | H37 | 1.082083 |
| C18 | C19 | 1.386561 |
| C18 | H38 | 1.081488 |
| C20 | H39 | 1.078679 |
| C21 | H40 | 1.078071 |
| C22 | C23 | 1.384596 |
| C22 | C24 | 1.387838 |
| C23 | C25 | 1.386852 |
| C23 | H41 | 1.082090 |
| C24 | H42 | 1.082550 |
| C24 | C26 | 1.385258 |
| C25 | H43 | 1.081229 |
| C25 | C27 | 1.385040 |
| C26 | H44 | 1.081372 |
| C26 | C27 | 1.386789 |
Solvation input
| CPCM Dielectric | -0.11729275Eh |
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 | -2045.13212777 | Eh |
| Nuclear Repulsion | 2790.15874515 | Eh |
| Electronic Energy | -4835.29087292 | Eh |
| One Electron Energy | -8325.65655122 | Eh |
| Two Electron Energy | 3490.36567829 | Eh |
| Potential Energy | -4084.13958881 | Eh |
| Kinetic Energy | 2039.00746104 | Eh |
| Virial Ratio | 2.00300375 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.73335 | -13.82255 | 6.91080 |
| y | 7.30139 | -8.34847 | -1.04708 |
| z | -14.38764 | 12.30598 | -2.08166 |
| μ [Debye] | 18.53751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13212777 | Eh |
| Dispersion correction | -0.02632525 | Eh |
| Final Single Point Energy | -2045.15845302 | Eh |
| CPCM Dielectric | -0.11729275 | Eh |
| Nuclear Repulsion | 2790.15874515 | Eh |
Report data
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