GENERAL INFO
| Title: | mefentrifluconazole_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207961 |
| 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 | 1.727245 |
| F2 | C19 | 1.334042 |
| F3 | C19 | 1.343583 |
| F4 | C19 | 1.338410 |
| O5 | C10 | 1.406855 |
| O5 | H35 | 0.972557 |
| O6 | C22 | 1.364398 |
| O6 | C18 | 1.359728 |
| N7 | C12 | 1.448063 |
| N7 | C20 | 1.337914 |
| N7 | N8 | 1.337702 |
| N8 | C21 | 1.311529 |
| N9 | C21 | 1.343955 |
| N9 | C20 | 1.310118 |
| C10 | C11 | 1.550956 |
| C10 | C12 | 1.543736 |
| C10 | C13 | 1.529127 |
| C11 | C14 | 1.409843 |
| C11 | C15 | 1.396173 |
| C12 | H28 | 1.092743 |
| C12 | H29 | 1.083903 |
| C13 | H31 | 1.091093 |
| C13 | H32 | 1.089511 |
| C13 | H30 | 1.083477 |
| C14 | C19 | 1.509349 |
| C14 | C16 | 1.393627 |
| C15 | C17 | 1.381250 |
| C15 | H33 | 1.078548 |
| C16 | C18 | 1.381240 |
| C16 | H34 | 1.080320 |
| C17 | C18 | 1.382334 |
| C17 | H36 | 1.082311 |
| C20 | H37 | 1.077859 |
| C21 | H38 | 1.078450 |
| C22 | C23 | 1.389033 |
| C22 | C24 | 1.386450 |
| C23 | C25 | 1.384897 |
| C23 | H39 | 1.082398 |
| C24 | C26 | 1.385109 |
| C24 | H40 | 1.081745 |
| C25 | C27 | 1.386096 |
| C25 | H41 | 1.081009 |
| C26 | C27 | 1.385248 |
| C26 | H42 | 1.081027 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52140074 | Eh |
| Nuclear Repulsion | 2659.37111854 | Eh |
| Electronic Energy | -4428.89251928 | Eh |
| One Electron Energy | -7715.05516742 | Eh |
| Two Electron Energy | 3286.16264813 | Eh |
| Potential Energy | -3533.31843355 | Eh |
| Kinetic Energy | 1763.79703281 | Eh |
| Virial Ratio | 2.00324548 | |
| Dispersion correction | -0.023007249 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.62603 | -9.16448 | 0.46155 |
| y | 8.51882 | -8.88430 | -0.36548 |
| z | 13.64932 | -13.21428 | 0.43504 |
| μ [Debye] | 1.86068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52140074 | Eh |
| Final Single Point Energy | -1769.54440799 | |
| Nuclear Repulsion | 2659.37111854 | Eh |
| Dispersion correction | -0.023007249 | Eh |
Report data
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