GENERAL INFO
| Title: | difenoconazole_RR_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465393 |
| 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 | 1.735425 |
| Cl2 | C27 | 1.732027 |
| O3 | C10 | 1.433566 |
| O3 | C9 | 1.392741 |
| O4 | C12 | 1.418923 |
| O4 | C9 | 1.397841 |
| O5 | C22 | 1.374530 |
| O5 | C19 | 1.361638 |
| N6 | C11 | 1.446603 |
| N6 | N7 | 1.345053 |
| N6 | C20 | 1.314217 |
| N7 | C21 | 1.294063 |
| N8 | H45 | 1.014399 |
| N8 | C21 | 1.355302 |
| N8 | C20 | 1.324139 |
| C9 | C11 | 1.532325 |
| C9 | C13 | 1.529935 |
| C10 | C12 | 1.533073 |
| C10 | H28 | 1.092547 |
| C10 | C14 | 1.510804 |
| C11 | H29 | 1.087880 |
| C11 | H30 | 1.089307 |
| C12 | H32 | 1.095626 |
| C12 | H31 | 1.088635 |
| C13 | C15 | 1.392214 |
| C13 | C16 | 1.395842 |
| C14 | H33 | 1.091083 |
| C14 | H34 | 1.090593 |
| C14 | H35 | 1.089427 |
| C15 | C17 | 1.388789 |
| C16 | C18 | 1.379849 |
| C16 | H36 | 1.081103 |
| C17 | C19 | 1.385454 |
| C17 | H37 | 1.081548 |
| C18 | C19 | 1.387747 |
| C18 | H38 | 1.081927 |
| C20 | H39 | 1.077637 |
| C21 | H40 | 1.076857 |
| C22 | C23 | 1.388053 |
| C22 | C24 | 1.384677 |
| C23 | H41 | 1.082617 |
| C23 | C25 | 1.385130 |
| C24 | H42 | 1.082082 |
| C24 | C26 | 1.386791 |
| C25 | C27 | 1.386815 |
| C25 | H43 | 1.081331 |
| C26 | C27 | 1.385126 |
| C26 | H44 | 1.081349 |
Solvation input
| CPCM Dielectric | -0.11518462Eh |
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 | -2045.14047581 | Eh |
| Nuclear Repulsion | 2830.28701123 | Eh |
| Electronic Energy | -4875.42748704 | Eh |
| One Electron Energy | -8408.02501043 | Eh |
| Two Electron Energy | 3532.59752339 | Eh |
| Potential Energy | -4084.16694420 | Eh |
| Kinetic Energy | 2039.02646839 | Eh |
| Virial Ratio | 2.00299849 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.58314 | 17.36995 | -7.21319 |
| y | -16.63155 | 19.22312 | 2.59157 |
| z | 2.71298 | -2.77910 | -0.06612 |
| μ [Debye] | 19.48264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.14047581 | Eh |
| Dispersion correction | -0.02674305 | Eh |
| Final Single Point Energy | -2045.16721886 | Eh |
| CPCM Dielectric | -0.11518462 | Eh |
| Nuclear Repulsion | 2830.28701123 | Eh |
Report data
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