GENERAL INFO
| Title: | mefentrifluconazole_CONF92_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207928 |
| 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 | 1.726401 |
| F2 | C19 | 1.336145 |
| F3 | C19 | 1.344809 |
| F4 | C19 | 1.327529 |
| O5 | C10 | 1.394919 |
| O5 | H35 | 0.968953 |
| O6 | C22 | 1.366569 |
| O6 | C18 | 1.357916 |
| N7 | C12 | 1.444604 |
| N7 | C20 | 1.337418 |
| N7 | N8 | 1.336652 |
| N8 | C21 | 1.313243 |
| N9 | C21 | 1.344821 |
| N9 | C20 | 1.310207 |
| C10 | C12 | 1.548828 |
| C10 | C13 | 1.537099 |
| C10 | C11 | 1.530418 |
| C11 | C14 | 1.407425 |
| C11 | C15 | 1.394284 |
| C12 | H28 | 1.090020 |
| C12 | H29 | 1.088744 |
| C13 | H32 | 1.090340 |
| C13 | H30 | 1.089968 |
| C13 | H31 | 1.089163 |
| C14 | C19 | 1.519547 |
| C14 | C16 | 1.394238 |
| C15 | C17 | 1.379770 |
| C15 | H33 | 1.080034 |
| C16 | C18 | 1.384984 |
| C16 | H34 | 1.079796 |
| C17 | C18 | 1.382342 |
| C17 | H36 | 1.081845 |
| C20 | H37 | 1.079286 |
| C21 | H38 | 1.078476 |
| C22 | C24 | 1.388674 |
| C22 | C23 | 1.385442 |
| C23 | C25 | 1.385853 |
| C23 | H39 | 1.081842 |
| C24 | C26 | 1.384410 |
| C24 | H40 | 1.082524 |
| C25 | C27 | 1.385185 |
| C25 | H41 | 1.081078 |
| C26 | C27 | 1.386885 |
| C26 | H42 | 1.081052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51933709 | Eh |
| Nuclear Repulsion | 2607.80668723 | Eh |
| Electronic Energy | -4377.32602432 | Eh |
| One Electron Energy | -7612.34371841 | Eh |
| Two Electron Energy | 3235.01769409 | Eh |
| Potential Energy | -3533.32080768 | Eh |
| Kinetic Energy | 1763.80147059 | Eh |
| Virial Ratio | 2.00324179 | |
| Dispersion correction | -0.021875927 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.13977 | -14.92868 | -0.78892 |
| y | 23.21116 | -22.11565 | 1.09552 |
| z | -14.32728 | 13.45452 | -0.87276 |
| μ [Debye] | 4.08611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51933709 | Eh |
| Final Single Point Energy | -1769.54121302 | |
| Nuclear Repulsion | 2607.80668723 | Eh |
| Dispersion correction | -0.021875927 | Eh |
Report data
This HTML file
