GENERAL INFO
| Title: | difenoconazole_RR_CONF39_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/466298 |
| 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 | 1.734069 |
| Cl2 | C27 | 1.731711 |
| O3 | C9 | 1.399995 |
| O3 | C10 | 1.434938 |
| O4 | C9 | 1.392502 |
| O4 | C12 | 1.417497 |
| O5 | C19 | 1.359917 |
| O5 | C22 | 1.376397 |
| N6 | C11 | 1.447582 |
| N6 | C20 | 1.323517 |
| N6 | N7 | 1.336185 |
| N7 | H45 | 1.016580 |
| N7 | C21 | 1.318211 |
| N8 | C20 | 1.322707 |
| N8 | C21 | 1.324084 |
| C9 | C11 | 1.529717 |
| C9 | C13 | 1.524830 |
| C10 | H28 | 1.093161 |
| C10 | C14 | 1.509592 |
| C10 | C12 | 1.527934 |
| C11 | H30 | 1.087545 |
| C11 | H29 | 1.089123 |
| C12 | H32 | 1.096042 |
| C12 | H31 | 1.088373 |
| C13 | C15 | 1.392404 |
| C13 | C16 | 1.393886 |
| C14 | H33 | 1.090655 |
| C14 | H34 | 1.089835 |
| C14 | H35 | 1.090939 |
| C15 | C17 | 1.387305 |
| C16 | C18 | 1.380628 |
| C16 | H36 | 1.080440 |
| C17 | C19 | 1.387064 |
| C17 | H37 | 1.081492 |
| C18 | C19 | 1.388455 |
| C18 | H38 | 1.082034 |
| C20 | H39 | 1.078419 |
| C21 | H40 | 1.077902 |
| C22 | C23 | 1.387684 |
| C22 | C24 | 1.384387 |
| C23 | C25 | 1.385110 |
| C23 | H41 | 1.082623 |
| C24 | C26 | 1.386982 |
| C24 | H42 | 1.082107 |
| C25 | C27 | 1.387215 |
| C25 | H43 | 1.081289 |
| C26 | H44 | 1.081321 |
| C26 | C27 | 1.385324 |
Solvation input
| CPCM Dielectric | -0.11742920Eh |
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 | -2045.13376498 | Eh |
| Nuclear Repulsion | 2737.73140856 | Eh |
| Electronic Energy | -4782.86517354 | Eh |
| One Electron Energy | -8221.64161361 | Eh |
| Two Electron Energy | 3438.77644008 | Eh |
| Potential Energy | -4084.14924758 | Eh |
| Kinetic Energy | 2039.01548260 | Eh |
| Virial Ratio | 2.00300061 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.01473 | -20.55524 | 8.45948 |
| y | 1.99775 | -3.55268 | -1.55493 |
| z | -20.37814 | 19.25979 | -1.11835 |
| μ [Debye] | 22.04655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.13376498 | Eh |
| Dispersion correction | -0.02528932 | Eh |
| Final Single Point Energy | -2045.15905429 | Eh |
| CPCM Dielectric | -0.1174292 | Eh |
| Nuclear Repulsion | 2737.73140856 | Eh |
Report data
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