GENERAL INFO
| Title: | mefentrifluconazole_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207953 |
| 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 | 1.726516 |
| F2 | C19 | 1.335987 |
| F3 | C19 | 1.334484 |
| F4 | C19 | 1.340800 |
| O5 | C10 | 1.404528 |
| O5 | H35 | 0.961260 |
| O6 | C22 | 1.365915 |
| O6 | C18 | 1.357428 |
| N7 | C12 | 1.437435 |
| N7 | C20 | 1.340465 |
| N7 | N8 | 1.336893 |
| N8 | C21 | 1.311831 |
| N9 | C21 | 1.348014 |
| N9 | C20 | 1.308225 |
| C10 | C12 | 1.547123 |
| C10 | C13 | 1.533166 |
| C10 | C11 | 1.532994 |
| C11 | C14 | 1.409676 |
| C11 | C15 | 1.393900 |
| C12 | H29 | 1.090298 |
| C12 | H28 | 1.087946 |
| C13 | H30 | 1.092401 |
| C13 | H32 | 1.090499 |
| C13 | H31 | 1.086782 |
| C14 | C19 | 1.515834 |
| C14 | C16 | 1.390885 |
| C15 | C17 | 1.382287 |
| C15 | H33 | 1.079834 |
| C16 | C18 | 1.385157 |
| C16 | H34 | 1.079886 |
| C17 | C18 | 1.382371 |
| C17 | H36 | 1.081633 |
| C20 | H37 | 1.079410 |
| C21 | H38 | 1.078859 |
| C22 | C23 | 1.388734 |
| C22 | C24 | 1.385289 |
| C23 | C25 | 1.384420 |
| C23 | H39 | 1.082484 |
| C24 | C26 | 1.385856 |
| C24 | H40 | 1.081806 |
| C25 | C27 | 1.386816 |
| C25 | H41 | 1.081060 |
| C26 | C27 | 1.385173 |
| C26 | H42 | 1.080967 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51771816 | Eh |
| Nuclear Repulsion | 2656.02514404 | Eh |
| Electronic Energy | -4425.54286220 | Eh |
| One Electron Energy | -7708.59894141 | Eh |
| Two Electron Energy | 3283.05607920 | Eh |
| Potential Energy | -3533.32761829 | Eh |
| Kinetic Energy | 1763.80990012 | Eh |
| Virial Ratio | 2.00323607 | |
| Dispersion correction | -0.023623951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.58887 | -5.71193 | -0.12306 |
| y | 18.57561 | -18.62562 | -0.05001 |
| z | -5.34429 | 4.47639 | -0.86790 |
| μ [Debye] | 2.23172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51771816 | Eh |
| Final Single Point Energy | -1769.54134211 | |
| Nuclear Repulsion | 2656.02514404 | Eh |
| Dispersion correction | -0.023623951 | Eh |
Report data
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