GENERAL INFO
| Title: | difenoconazole_RR_CONF70_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/210075 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C19H17Cl2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.732928 |
| Cl2 | C27 | 1.731724 |
| O3 | C10 | 1.426153 |
| O3 | C9 | 1.394078 |
| O4 | C12 | 1.417503 |
| O4 | C9 | 1.396520 |
| O5 | C22 | 1.373073 |
| O5 | C19 | 1.363286 |
| N6 | C11 | 1.438503 |
| N6 | N7 | 1.335307 |
| N6 | C20 | 1.332713 |
| N7 | C21 | 1.305993 |
| N8 | C21 | 1.346103 |
| N8 | C20 | 1.310017 |
| C9 | C13 | 1.528371 |
| C9 | C11 | 1.527538 |
| C10 | C12 | 1.536564 |
| C10 | C14 | 1.512268 |
| C10 | H28 | 1.091989 |
| C11 | H29 | 1.088838 |
| C11 | H30 | 1.088329 |
| C12 | H32 | 1.095457 |
| C12 | H31 | 1.088928 |
| C13 | C16 | 1.393121 |
| C13 | C15 | 1.392675 |
| C14 | H34 | 1.091143 |
| C14 | H35 | 1.091053 |
| C14 | H33 | 1.089703 |
| C15 | C17 | 1.387103 |
| C16 | C18 | 1.381987 |
| C16 | H36 | 1.080995 |
| C17 | C19 | 1.386959 |
| C17 | H37 | 1.081778 |
| C18 | C19 | 1.386554 |
| C18 | H38 | 1.081917 |
| C20 | H39 | 1.078067 |
| C21 | H40 | 1.078824 |
| C22 | C23 | 1.388241 |
| C22 | C24 | 1.385237 |
| C23 | C25 | 1.385379 |
| C23 | H41 | 1.082179 |
| C24 | C26 | 1.386452 |
| C24 | H42 | 1.081857 |
| C25 | C27 | 1.386315 |
| C25 | H43 | 1.081005 |
| C26 | C27 | 1.385054 |
| C26 | H44 | 1.081019 |
Solvation input
| CPCM Dielectric | -0.03408304Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| 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 | -2044.68811271 | Eh |
| Nuclear Repulsion | 2723.61156798 | Eh |
| Electronic Energy | -4768.29968069 | Eh |
| One Electron Energy | -8217.45469719 | Eh |
| Two Electron Energy | 3449.15501650 | Eh |
| Potential Energy | -4083.41587104 | Eh |
| Kinetic Energy | 2038.72775833 | Eh |
| Virial Ratio | 2.00292357 | |
| Dispersion correction | -0.024828523 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.99655 | -24.26232 | -1.26577 |
| y | -3.18434 | 1.83220 | -1.35214 |
| z | -8.77777 | 7.94788 | -0.82989 |
| μ [Debye] | 5.15876 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2044.68811271 | Eh |
| Final Single Point Energy | -2044.71294123 | |
| CPCM Dielectric | -0.03408304 | Eh |
| Nuclear Repulsion | 2723.61156798 | Eh |
| Dispersion correction | -0.024828523 | Eh |
Report data
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