GENERAL INFO
| Title: | mefentrifluconazole_CONF117_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207970 |
| 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 | 1.726405 |
| F2 | C19 | 1.335827 |
| F3 | C19 | 1.333409 |
| F4 | C19 | 1.340778 |
| O5 | C10 | 1.402667 |
| O5 | H35 | 0.961036 |
| O6 | C22 | 1.365648 |
| O6 | C18 | 1.357991 |
| N7 | C12 | 1.437789 |
| N7 | C20 | 1.340561 |
| N7 | N8 | 1.338028 |
| N8 | C21 | 1.310670 |
| N9 | C21 | 1.349113 |
| N9 | C20 | 1.308609 |
| C10 | C12 | 1.539274 |
| C10 | C11 | 1.535373 |
| C10 | C13 | 1.534078 |
| C11 | C14 | 1.408468 |
| C11 | C15 | 1.393762 |
| C12 | H29 | 1.089034 |
| C12 | H28 | 1.088560 |
| C13 | H30 | 1.091938 |
| C13 | H32 | 1.089110 |
| C13 | H31 | 1.087686 |
| C14 | C19 | 1.516527 |
| C14 | C16 | 1.391475 |
| C15 | C17 | 1.382063 |
| C15 | H33 | 1.080304 |
| C16 | C18 | 1.384541 |
| C16 | H34 | 1.079918 |
| C17 | C18 | 1.383144 |
| C17 | H36 | 1.081883 |
| C20 | H37 | 1.078503 |
| C21 | H38 | 1.078836 |
| C22 | C23 | 1.388983 |
| C22 | C24 | 1.385634 |
| C23 | C25 | 1.384507 |
| C23 | H39 | 1.082457 |
| C24 | C26 | 1.385715 |
| C24 | H40 | 1.081810 |
| C25 | C27 | 1.386645 |
| C25 | H41 | 1.081038 |
| C26 | C27 | 1.385198 |
| C26 | H42 | 1.080988 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51801756 | Eh |
| Nuclear Repulsion | 2573.50268509 | Eh |
| Electronic Energy | -4343.02070265 | Eh |
| One Electron Energy | -7543.31858934 | Eh |
| Two Electron Energy | 3200.29788669 | Eh |
| Potential Energy | -3533.32910726 | Eh |
| Kinetic Energy | 1763.81108970 | Eh |
| Virial Ratio | 2.00323557 | |
| Dispersion correction | -0.021871145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.91513 | -5.39374 | -1.47861 |
| y | 20.37470 | -20.73228 | -0.35758 |
| z | -0.44629 | 0.01457 | -0.43172 |
| μ [Debye] | 4.01936 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51801756 | Eh |
| Final Single Point Energy | -1769.53988871 | |
| Nuclear Repulsion | 2573.50268509 | Eh |
| Dispersion correction | -0.021871145 | Eh |
Report data
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