GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C12 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495145 |
| 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 | 1.746994 |
| Cl2 | C27 | 1.727619 |
| O3 | C10 | 1.434280 |
| O3 | C9 | 1.395045 |
| O4 | C12 | 1.428819 |
| O4 | C9 | 1.400926 |
| O5 | C19 | 1.350308 |
| O5 | C22 | 1.386586 |
| N6 | C11 | 1.456867 |
| N6 | N7 | 1.350639 |
| N6 | C20 | 1.312606 |
| N7 | C21 | 1.294661 |
| N8 | C21 | 1.364802 |
| N8 | C20 | 1.331723 |
| N8 | H41 | 1.007452 |
| C9 | C11 | 1.534868 |
| C9 | C13 | 1.533620 |
| C10 | H28 | 1.094390 |
| C10 | C14 | 1.506191 |
| C10 | C12 | 1.535796 |
| C11 | H30 | 1.087490 |
| C11 | H29 | 1.085912 |
| C12 | H31 | 1.090105 |
| C12 | H32 | 1.090200 |
| C13 | C16 | 1.398607 |
| C13 | C15 | 1.391152 |
| C14 | H34 | 1.090047 |
| C14 | H35 | 1.090451 |
| C14 | H33 | 1.089145 |
| C15 | C17 | 1.387273 |
| C16 | C18 | 1.374878 |
| C16 | H36 | 1.081418 |
| C17 | H37 | 1.079947 |
| C17 | C19 | 1.386741 |
| C18 | C19 | 1.391635 |
| C18 | H38 | 1.081136 |
| C20 | H39 | 1.076870 |
| C21 | H40 | 1.076778 |
| C22 | C24 | 1.383196 |
| C22 | C23 | 1.382781 |
| C23 | H45 | 1.081974 |
| C23 | C25 | 1.385363 |
| C24 | H42 | 1.082038 |
| C24 | C26 | 1.385111 |
| C25 | H43 | 1.081168 |
| C25 | C27 | 1.386252 |
| C26 | C27 | 1.386561 |
| C26 | H44 | 1.081128 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04056740714736 | Eh |
| Nuclear Repulsion | 2813.93552062016079 | Eh |
| Electronic Energy | -4858.97608425787803 | Eh |
| One Electron Energy | -8374.75901590057219 | Eh |
| Two Electron Energy | 3515.78293164269462 | Eh |
| Potential Energy | -4084.06341275361319 | Eh |
| Kinetic Energy | 2039.02284534646606 | Eh |
| Virial Ratio | 2.00295127740938 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.731991416 | -23.276584019 | 5.455407397 |
| y | -14.471069192 | 16.712855009 | 2.241785817 |
| z | -3.868788078 | 3.670919431 | -0.197868646 |
| μ [Debye] | 15.000102878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.04056741 | Eh |
| Dispersion correction | -0.02594636 | Eh |
| Final Single Point Energy | -2045.07683414 | Eh |
| Nuclear Repulsion | 2813.93552062 | Eh |
| Zero point vibrational energy | 0.35315271 | Eh |
| Total enthalpy | -2044.69951968 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03689589 | Eh |
| Rotational entropy | 0.01728067 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07503671 | Eh |
| Final Gibbs free energy | -2044.77455639 | Eh |
Report data
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