GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C16 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495146 |
| 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 | 1.740194 |
| Cl2 | C27 | 1.727668 |
| O3 | C9 | 1.402441 |
| O3 | C10 | 1.431717 |
| O4 | C12 | 1.426174 |
| O4 | C9 | 1.402147 |
| O5 | C19 | 1.350214 |
| O5 | C22 | 1.387452 |
| N6 | N7 | 1.350561 |
| N6 | C11 | 1.458076 |
| N6 | C20 | 1.312548 |
| N7 | C21 | 1.294231 |
| N8 | H41 | 1.007529 |
| N8 | C20 | 1.334198 |
| N8 | C21 | 1.365990 |
| C9 | C11 | 1.530277 |
| C9 | C13 | 1.524955 |
| C10 | H28 | 1.093535 |
| C10 | C14 | 1.506734 |
| C10 | C12 | 1.537406 |
| C11 | H29 | 1.086894 |
| C11 | H30 | 1.085837 |
| C12 | H31 | 1.090532 |
| C12 | H32 | 1.090615 |
| C13 | C15 | 1.398847 |
| C13 | C16 | 1.389042 |
| C14 | H35 | 1.091758 |
| C14 | H34 | 1.089960 |
| C14 | H33 | 1.089106 |
| C15 | C17 | 1.377871 |
| C16 | H36 | 1.081405 |
| C16 | C18 | 1.383564 |
| C17 | C19 | 1.392228 |
| C17 | H37 | 1.080659 |
| C18 | H38 | 1.080396 |
| C18 | C19 | 1.388543 |
| C20 | H39 | 1.076627 |
| C21 | H40 | 1.077008 |
| C22 | C23 | 1.382737 |
| C22 | C24 | 1.382821 |
| C23 | H45 | 1.081963 |
| C23 | C25 | 1.385259 |
| C24 | H42 | 1.081988 |
| C24 | C26 | 1.385129 |
| C25 | H43 | 1.081122 |
| C25 | C27 | 1.386338 |
| C26 | C27 | 1.386402 |
| C26 | H44 | 1.081115 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04468035804166 | Eh |
| Nuclear Repulsion | 2737.40941333173305 | Eh |
| Electronic Energy | -4782.45409912778905 | Eh |
| One Electron Energy | -8221.89745247175051 | Eh |
| Two Electron Energy | 3439.44335334396146 | Eh |
| Potential Energy | -4084.06184746297822 | Eh |
| Kinetic Energy | 2039.01716710493656 | Eh |
| Virial Ratio | 2.00295608754568 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.618681941 | -20.359594320 | 8.259087621 |
| y | -10.347833281 | 10.593175422 | 0.245342142 |
| z | -2.105834151 | 0.855745548 | -1.250088603 |
| μ [Debye] | 21.241196603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.04468036 | Eh |
| Dispersion correction | -0.02459282 | Eh |
| Final Single Point Energy | -2045.07847433 | Eh |
| Nuclear Repulsion | 2737.40941333 | Eh |
| Zero point vibrational energy | 0.3531803 | Eh |
| Total enthalpy | -2044.70111655 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03696558 | Eh |
| Rotational entropy | 0.01740606 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07523178 | Eh |
| Final Gibbs free energy | -2044.77634834 | Eh |
Report data
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