GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495143 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C19H18Cl2N3O3 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.746468 |
| Cl2 | C27 | 1.727239 |
| O3 | C9 | 1.395123 |
| O3 | C10 | 1.434218 |
| O4 | C9 | 1.400787 |
| O4 | C12 | 1.428811 |
| O5 | C22 | 1.388119 |
| O5 | C19 | 1.350157 |
| N6 | C11 | 1.456816 |
| N6 | C20 | 1.312545 |
| N6 | N7 | 1.350663 |
| N7 | C21 | 1.294714 |
| N8 | C20 | 1.331718 |
| N8 | H41 | 1.007446 |
| N8 | C21 | 1.364820 |
| C9 | C11 | 1.534745 |
| C9 | C13 | 1.533677 |
| C10 | H28 | 1.094383 |
| C10 | C14 | 1.506202 |
| C10 | C12 | 1.536292 |
| C11 | H29 | 1.085883 |
| C11 | H30 | 1.087497 |
| C12 | H31 | 1.090035 |
| C12 | H32 | 1.090264 |
| C13 | C16 | 1.392885 |
| C13 | C15 | 1.396946 |
| C14 | H35 | 1.090449 |
| C14 | H34 | 1.090046 |
| C14 | H33 | 1.089149 |
| C15 | C17 | 1.380420 |
| C16 | C18 | 1.381305 |
| C16 | H36 | 1.081541 |
| C17 | H37 | 1.080567 |
| C17 | C19 | 1.389794 |
| C18 | H38 | 1.080460 |
| C18 | C19 | 1.388921 |
| C20 | H39 | 1.076887 |
| C21 | H40 | 1.076795 |
| C22 | C23 | 1.382502 |
| C22 | C24 | 1.382922 |
| C23 | H45 | 1.081929 |
| C23 | C25 | 1.385389 |
| C24 | H42 | 1.082016 |
| C24 | C26 | 1.385020 |
| C25 | C27 | 1.386296 |
| C25 | H43 | 1.081121 |
| C26 | C27 | 1.386568 |
| C26 | H44 | 1.081112 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04258108445219 | Eh |
| Nuclear Repulsion | 2783.00741707431462 | Eh |
| Electronic Energy | -4828.05000458693485 | Eh |
| One Electron Energy | -8313.21135762347330 | Eh |
| Two Electron Energy | 3485.16135303653846 | Eh |
| Potential Energy | -4084.07191265494203 | Eh |
| Kinetic Energy | 2039.02933157049006 | Eh |
| Virial Ratio | 2.00294907455271 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.775508401 | -20.217797906 | 6.557710494 |
| y | -11.912155537 | 13.682036215 | 1.769880678 |
| z | -1.796774672 | 1.098110604 | -0.698664068 |
| μ [Debye] | 17.355879192 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.04258108 | Eh |
| Dispersion correction | -0.02575913 | Eh |
| Final Single Point Energy | -2045.07686749 | Eh |
| Nuclear Repulsion | 2783.00741707 | Eh |
| Zero point vibrational energy | 0.35316569 | Eh |
| Total enthalpy | -2044.69953942 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03687956 | Eh |
| Rotational entropy | 0.01734869 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07508839 | Eh |
| Final Gibbs free energy | -2044.77462781 | Eh |
Report data
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