GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C35 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495147 |
| 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 | 1.735720 |
| Cl2 | C27 | 1.727620 |
| O3 | C10 | 1.428189 |
| O3 | C9 | 1.392871 |
| O4 | C12 | 1.430136 |
| O4 | C9 | 1.415449 |
| O5 | C19 | 1.350198 |
| O5 | C22 | 1.387326 |
| N6 | C20 | 1.312237 |
| N6 | C11 | 1.458634 |
| N6 | N7 | 1.349897 |
| N7 | C21 | 1.294241 |
| N8 | C21 | 1.365524 |
| N8 | H41 | 1.007552 |
| N8 | C20 | 1.334475 |
| C9 | C11 | 1.528573 |
| C9 | C13 | 1.525128 |
| C10 | H28 | 1.093928 |
| C10 | C14 | 1.506492 |
| C10 | C12 | 1.538366 |
| C11 | H30 | 1.087779 |
| C11 | H29 | 1.085478 |
| C12 | H31 | 1.091284 |
| C12 | H32 | 1.090247 |
| C13 | C15 | 1.394012 |
| C13 | C16 | 1.394912 |
| C14 | H34 | 1.091274 |
| C14 | H33 | 1.090143 |
| C14 | H35 | 1.088567 |
| C15 | C17 | 1.384997 |
| C16 | C18 | 1.377047 |
| C16 | H36 | 1.081193 |
| C17 | H37 | 1.080103 |
| C17 | C19 | 1.388817 |
| C18 | C19 | 1.391409 |
| C18 | H38 | 1.081092 |
| C20 | H39 | 1.076544 |
| C21 | H40 | 1.077024 |
| C22 | C24 | 1.382983 |
| C22 | C23 | 1.382721 |
| C23 | H45 | 1.081947 |
| C23 | C25 | 1.385322 |
| C24 | H42 | 1.081988 |
| C24 | C26 | 1.385079 |
| C25 | H43 | 1.081107 |
| C25 | C27 | 1.386238 |
| C26 | H44 | 1.081104 |
| C26 | C27 | 1.386448 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04772960452215 | Eh |
| Nuclear Repulsion | 2740.88588067770843 | Eh |
| Electronic Energy | -4785.93361391606959 | Eh |
| One Electron Energy | -8229.50135496678558 | Eh |
| Two Electron Energy | 3443.56774105071599 | Eh |
| Potential Energy | -4084.02397230877614 | Eh |
| Kinetic Energy | 2038.97624270425399 | Eh |
| Virial Ratio | 2.00297771340985 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.397901556 | -23.794648788 | 8.603252767 |
| y | -14.916649127 | 15.147503749 | 0.230854622 |
| z | -8.037033738 | 6.273967219 | -1.763066519 |
| μ [Debye] | 22.329902388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.0477296 | Eh |
| Dispersion correction | -0.02466061 | Eh |
| Final Single Point Energy | -2045.07735339 | Eh |
| Nuclear Repulsion | 2740.88588068 | Eh |
| Zero point vibrational energy | 0.35315715 | Eh |
| Total enthalpy | -2044.70005162 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03683454 | Eh |
| Rotational entropy | 0.01733786 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07503254 | Eh |
| Final Gibbs free energy | -2044.77508417 | Eh |
Report data
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