GENERAL INFO
| Title: | mefentrifluconazole_CONF120_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207848 |
| 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 | 1.731837 |
| F2 | C19 | 1.343339 |
| F3 | C19 | 1.337359 |
| F4 | C19 | 1.335226 |
| O5 | C10 | 1.405888 |
| O5 | H35 | 0.963680 |
| O6 | C22 | 1.371898 |
| O6 | C18 | 1.364630 |
| N7 | C12 | 1.442589 |
| N7 | N8 | 1.337046 |
| N7 | C20 | 1.333056 |
| N8 | C21 | 1.307393 |
| N9 | C21 | 1.345927 |
| N9 | C20 | 1.311620 |
| C10 | C12 | 1.538479 |
| C10 | C11 | 1.535655 |
| C10 | C13 | 1.530829 |
| C11 | C14 | 1.407337 |
| C11 | C15 | 1.394455 |
| C12 | H29 | 1.088824 |
| C12 | H28 | 1.087748 |
| C13 | H30 | 1.091230 |
| C13 | H32 | 1.090165 |
| C13 | H31 | 1.087119 |
| C14 | C19 | 1.512135 |
| C14 | C16 | 1.392557 |
| C15 | C17 | 1.382472 |
| C15 | H33 | 1.080124 |
| C16 | C18 | 1.384025 |
| C16 | H34 | 1.080466 |
| C17 | C18 | 1.382731 |
| C17 | H36 | 1.081640 |
| C20 | H37 | 1.077586 |
| C21 | H38 | 1.078709 |
| C22 | C23 | 1.388512 |
| C22 | C24 | 1.386331 |
| C23 | C25 | 1.385641 |
| C23 | H39 | 1.082237 |
| C24 | C26 | 1.386051 |
| C24 | H40 | 1.081994 |
| C25 | C27 | 1.386443 |
| C25 | H41 | 1.081176 |
| C26 | C27 | 1.385491 |
| C26 | H42 | 1.081243 |
Solvation input
| CPCM Dielectric | -0.03508942Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.53694521 | Eh |
| Nuclear Repulsion | 2570.25715463 | Eh |
| Electronic Energy | -4339.79409984 | Eh |
| One Electron Energy | -7536.80606144 | Eh |
| Two Electron Energy | 3197.01196160 | Eh |
| Potential Energy | -3533.33800985 | Eh |
| Kinetic Energy | 1763.80106464 | Eh |
| Virial Ratio | 2.00325200 | |
| Dispersion correction | -0.021813171 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.09804 | -5.85997 | -1.76193 |
| y | 20.34529 | -20.65170 | -0.30641 |
| z | -0.89702 | 0.28020 | -0.61682 |
| μ [Debye] | 4.80847 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.53694521 | Eh |
| Final Single Point Energy | -1769.55875838 | |
| CPCM Dielectric | -0.03508942 | Eh |
| Nuclear Repulsion | 2570.25715463 | Eh |
| Dispersion correction | -0.021813171 | Eh |
Report data
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