GENERAL INFO
| Title: | /low-field_CCS Diafenoconazole_C11 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495144 |
| 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 | 1.745983 |
| Cl2 | C27 | 1.727539 |
| O3 | C9 | 1.391448 |
| O3 | C10 | 1.433937 |
| O4 | C9 | 1.403775 |
| O4 | C12 | 1.429203 |
| O5 | C22 | 1.386689 |
| O5 | C19 | 1.350197 |
| N6 | C11 | 1.456729 |
| N6 | N7 | 1.350852 |
| N6 | C20 | 1.312712 |
| N7 | C21 | 1.294626 |
| N8 | H41 | 1.007446 |
| N8 | C21 | 1.364801 |
| N8 | C20 | 1.331653 |
| C9 | C11 | 1.534753 |
| C9 | C13 | 1.533454 |
| C10 | C12 | 1.539051 |
| C10 | H28 | 1.094094 |
| C10 | C14 | 1.506958 |
| C11 | H29 | 1.087535 |
| C11 | H30 | 1.085933 |
| C12 | H31 | 1.089576 |
| C12 | H32 | 1.090588 |
| C13 | C16 | 1.398919 |
| C13 | C15 | 1.390747 |
| C14 | H34 | 1.090238 |
| C14 | H33 | 1.088751 |
| C14 | H35 | 1.090213 |
| C15 | C17 | 1.387704 |
| C16 | C18 | 1.374522 |
| C16 | H36 | 1.081859 |
| C17 | H37 | 1.079963 |
| C17 | C19 | 1.386442 |
| C18 | C19 | 1.391981 |
| C18 | H38 | 1.081128 |
| C20 | H39 | 1.076644 |
| C21 | H40 | 1.076758 |
| C22 | C23 | 1.382651 |
| C22 | C24 | 1.383307 |
| C23 | C25 | 1.385447 |
| C23 | H45 | 1.081948 |
| C24 | H42 | 1.082064 |
| C24 | C26 | 1.385010 |
| C25 | H43 | 1.081156 |
| C25 | C27 | 1.386205 |
| C26 | H44 | 1.081122 |
| C26 | C27 | 1.386627 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2045.04386889723742 | Eh |
| Nuclear Repulsion | 2799.15362738036265 | Eh |
| Electronic Energy | -4844.19750396515883 | Eh |
| One Electron Energy | -8345.49848878930061 | Eh |
| Two Electron Energy | 3501.30098482414178 | Eh |
| Potential Energy | -4084.06074742723922 | Eh |
| Kinetic Energy | 2039.01687853000180 | Eh |
| Virial Ratio | 2.00295583152386 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.154584160 | -24.807604705 | 5.346979455 |
| y | -13.302460046 | 14.949837115 | 1.647377070 |
| z | 10.871582926 | -12.747132163 | -1.875549237 |
| μ [Debye] | 14.999133725 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2045.0438689 | Eh |
| Dispersion correction | -0.02574484 | Eh |
| Final Single Point Energy | -2045.07664425 | Eh |
| Nuclear Repulsion | 2799.15362738 | Eh |
| Zero point vibrational energy | 0.35316343 | Eh |
| Total enthalpy | -2044.69930044 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03714608 | Eh |
| Rotational entropy | 0.01729984 | Eh |
| Translational entropy | 0.02086015 | Eh |
| Final entropy | 0.07530606 | Eh |
| Final Gibbs free energy | -2044.77460651 | Eh |
Report data
This HTML file
