GENERAL INFO
| Title: | mefentrifluconazole_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207978 |
| 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 | 1.728078 |
| F2 | C19 | 1.340022 |
| F3 | C19 | 1.334707 |
| F4 | C19 | 1.336846 |
| O5 | C10 | 1.403598 |
| O5 | H35 | 0.961307 |
| O6 | C22 | 1.367644 |
| O6 | C18 | 1.357180 |
| N7 | C12 | 1.438543 |
| N7 | C20 | 1.339661 |
| N7 | N8 | 1.336302 |
| N8 | C21 | 1.311226 |
| N9 | C21 | 1.349488 |
| N9 | C20 | 1.309512 |
| C10 | C12 | 1.554241 |
| C10 | C13 | 1.533150 |
| C10 | C11 | 1.532633 |
| C11 | C14 | 1.409475 |
| C11 | C15 | 1.394027 |
| C12 | H29 | 1.090036 |
| C12 | H28 | 1.087359 |
| C13 | H30 | 1.092126 |
| C13 | H32 | 1.090427 |
| C13 | H31 | 1.087669 |
| C14 | C19 | 1.514482 |
| C14 | C16 | 1.391798 |
| C15 | C17 | 1.380339 |
| C15 | H33 | 1.078595 |
| C16 | C18 | 1.384214 |
| C16 | H34 | 1.079754 |
| C17 | C18 | 1.381938 |
| C17 | H36 | 1.081907 |
| C20 | H37 | 1.079259 |
| C21 | H38 | 1.078666 |
| C22 | C23 | 1.389641 |
| C22 | C24 | 1.386487 |
| C23 | C25 | 1.385269 |
| C23 | H39 | 1.083529 |
| C24 | C26 | 1.385059 |
| C24 | H40 | 1.081867 |
| C25 | C27 | 1.385860 |
| C25 | H41 | 1.081039 |
| C26 | C27 | 1.385383 |
| C26 | H42 | 1.081040 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51750563 | Eh |
| Nuclear Repulsion | 2726.93381758 | Eh |
| Electronic Energy | -4496.45132321 | Eh |
| One Electron Energy | -7850.57233713 | Eh |
| Two Electron Energy | 3354.12101392 | Eh |
| Potential Energy | -3533.33133446 | Eh |
| Kinetic Energy | 1763.81382883 | Eh |
| Virial Ratio | 2.00323372 | |
| Dispersion correction | -0.025845542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.86761 | -5.26954 | 0.59806 |
| y | 15.32193 | -15.20257 | 0.11935 |
| z | -11.36034 | 10.36233 | -0.99801 |
| μ [Debye] | 2.97288 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51750563 | Eh |
| Final Single Point Energy | -1769.54335117 | |
| Nuclear Repulsion | 2726.93381758 | Eh |
| Dispersion correction | -0.025845542 | Eh |
Report data
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