GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495148 |
| 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 | 1.734663 |
| Cl2 | C27 | 1.726228 |
| O3 | C9 | 1.395267 |
| O3 | C10 | 1.436876 |
| O4 | C9 | 1.402498 |
| O4 | C12 | 1.425331 |
| O5 | C22 | 1.388592 |
| O5 | C19 | 1.349919 |
| N6 | N7 | 1.350982 |
| N6 | C11 | 1.459190 |
| N6 | C20 | 1.313728 |
| N7 | C21 | 1.294372 |
| N8 | C21 | 1.365295 |
| N8 | H41 | 1.007541 |
| N8 | C20 | 1.333789 |
| C9 | C11 | 1.544826 |
| C9 | C13 | 1.529305 |
| C10 | C14 | 1.505711 |
| C10 | H28 | 1.095768 |
| C10 | C12 | 1.517992 |
| C11 | H30 | 1.085630 |
| C11 | H29 | 1.086559 |
| C12 | H31 | 1.093765 |
| C12 | H32 | 1.087818 |
| C13 | C16 | 1.395175 |
| C13 | C15 | 1.394090 |
| C14 | H35 | 1.089934 |
| C14 | H33 | 1.088806 |
| C14 | H34 | 1.090085 |
| C15 | C17 | 1.387181 |
| C16 | H36 | 1.081657 |
| C16 | C18 | 1.378904 |
| C17 | H37 | 1.080396 |
| C17 | C19 | 1.389627 |
| C18 | H38 | 1.081397 |
| C18 | C19 | 1.391849 |
| C20 | H39 | 1.077987 |
| C21 | H40 | 1.077009 |
| C22 | C24 | 1.381757 |
| C22 | C23 | 1.383836 |
| C23 | H45 | 1.082208 |
| C23 | C25 | 1.384333 |
| C24 | H42 | 1.081828 |
| C24 | C26 | 1.385877 |
| C25 | C27 | 1.387222 |
| C25 | H43 | 1.081098 |
| C26 | C27 | 1.385800 |
| C26 | H44 | 1.081111 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04135031688270 | Eh |
| Nuclear Repulsion | 2771.14450351344612 | Eh |
| Electronic Energy | -4816.18585669982440 | Eh |
| One Electron Energy | -8289.00186029888027 | Eh |
| Two Electron Energy | 3472.81600359905588 | Eh |
| Potential Energy | -4084.03281183108356 | Eh |
| Kinetic Energy | 2038.99146151420064 | Eh |
| Virial Ratio | 2.00296709864503 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.151995351 | -29.468830308 | 4.683165043 |
| y | -3.790509265 | 6.880027381 | 3.089518116 |
| z | 12.105571054 | -11.935564009 | 0.170007045 |
| μ [Debye] | 14.267177927 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.04135032 | Eh |
| Dispersion correction | -0.02526101 | Eh |
| Final Single Point Energy | -2045.07473493 | Eh |
| Nuclear Repulsion | 2771.14450351 | Eh |
| Zero point vibrational energy | 0.35282683 | Eh |
| Total enthalpy | -2044.69768721 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03714668 | Eh |
| Rotational entropy | 0.01731911 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07532593 | Eh |
| Final Gibbs free energy | -2044.77301314 | Eh |
Report data
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