GENERAL INFO
| Title: | mefentrifluconazole_CONF120_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207967 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pla Terrada, Paula |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.726349 |
| F2 | C19 | 1.340747 |
| F3 | C19 | 1.335818 |
| F4 | C19 | 1.333479 |
| O5 | C10 | 1.402670 |
| O5 | H35 | 0.961045 |
| O6 | C22 | 1.365977 |
| O6 | C18 | 1.357741 |
| N7 | C12 | 1.437788 |
| N7 | C20 | 1.340557 |
| N7 | N8 | 1.337991 |
| N8 | C21 | 1.310716 |
| N9 | C21 | 1.349096 |
| N9 | C20 | 1.308640 |
| C10 | C12 | 1.539300 |
| C10 | C11 | 1.535317 |
| C10 | C13 | 1.533964 |
| C11 | C14 | 1.408613 |
| C11 | C15 | 1.393528 |
| C12 | H29 | 1.089077 |
| C12 | H28 | 1.088582 |
| C13 | H30 | 1.091943 |
| C13 | H32 | 1.089085 |
| C13 | H31 | 1.087707 |
| C14 | C19 | 1.516506 |
| C14 | C16 | 1.391259 |
| C15 | C17 | 1.382201 |
| C15 | H33 | 1.080298 |
| C16 | C18 | 1.384839 |
| C16 | H34 | 1.079910 |
| C17 | C18 | 1.383101 |
| C17 | H36 | 1.081806 |
| C20 | H37 | 1.078492 |
| C21 | H38 | 1.078836 |
| C22 | C23 | 1.388890 |
| C22 | C24 | 1.385405 |
| C23 | C25 | 1.384408 |
| C23 | H39 | 1.082475 |
| C24 | C26 | 1.385876 |
| C24 | H40 | 1.081805 |
| C25 | C27 | 1.386808 |
| C25 | H41 | 1.081027 |
| C26 | C27 | 1.385139 |
| C26 | H42 | 1.080988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51803242 | Eh |
| Nuclear Repulsion | 2573.52913422 | Eh |
| Electronic Energy | -4343.04716664 | Eh |
| One Electron Energy | -7543.38198846 | Eh |
| Two Electron Energy | 3200.33482182 | Eh |
| Potential Energy | -3533.32950939 | Eh |
| Kinetic Energy | 1763.81147697 | Eh |
| Virial Ratio | 2.00323535 | |
| Dispersion correction | -0.021873090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.78853 | -5.27703 | -1.48849 |
| y | 20.25815 | -20.63580 | -0.37766 |
| z | -0.37684 | -0.09945 | -0.47629 |
| μ [Debye] | 4.08676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51803242 | Eh |
| Final Single Point Energy | -1769.53990551 | |
| Nuclear Repulsion | 2573.52913422 | Eh |
| Dispersion correction | -0.021873090 | Eh |
Report data
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