GENERAL INFO
| Title: | mefentrifluconazole_CONF27_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436421 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.727292 |
| F2 | C19 | 1.334122 |
| F3 | C19 | 1.343418 |
| F4 | C19 | 1.338339 |
| O5 | C10 | 1.406963 |
| O5 | H35 | 0.972702 |
| O6 | C18 | 1.360281 |
| O6 | C22 | 1.364583 |
| N7 | N8 | 1.337819 |
| N7 | C20 | 1.337907 |
| N7 | C12 | 1.448031 |
| N8 | C21 | 1.311538 |
| N9 | C20 | 1.310115 |
| N9 | C21 | 1.344022 |
| C10 | C11 | 1.550967 |
| C10 | C12 | 1.543841 |
| C10 | C13 | 1.528430 |
| C11 | C14 | 1.409311 |
| C11 | C15 | 1.396375 |
| C12 | H28 | 1.092714 |
| C12 | H29 | 1.084054 |
| C13 | H31 | 1.083490 |
| C13 | H30 | 1.089529 |
| C13 | H32 | 1.091144 |
| C14 | C19 | 1.509185 |
| C14 | C16 | 1.394161 |
| C15 | C17 | 1.380778 |
| C15 | H33 | 1.078493 |
| C16 | C18 | 1.380917 |
| C16 | H34 | 1.080348 |
| C17 | H36 | 1.082281 |
| C17 | C18 | 1.382362 |
| C20 | H37 | 1.077868 |
| C21 | H38 | 1.078521 |
| C22 | C23 | 1.386483 |
| C22 | C24 | 1.389321 |
| C23 | H39 | 1.081848 |
| C23 | C25 | 1.385247 |
| C24 | H40 | 1.082373 |
| C24 | C26 | 1.384736 |
| C25 | H41 | 1.081014 |
| C25 | C27 | 1.385401 |
| C26 | H42 | 1.081069 |
| C26 | C27 | 1.386072 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52124657 | Eh |
| Nuclear Repulsion | 2662.46234642 | Eh |
| Electronic Energy | -4431.98359299 | Eh |
| One Electron Energy | -7721.23326267 | Eh |
| Two Electron Energy | 3289.24966968 | Eh |
| Potential Energy | -3533.31906016 | Eh |
| Kinetic Energy | 1763.79781360 | Eh |
| Virial Ratio | 2.00324495 | |
| Dispersion correction | -0.023061185 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.58255 | -9.09236 | 0.49019 |
| y | 10.28050 | -10.57389 | -0.29339 |
| z | 12.41073 | -11.92459 | 0.48615 |
| μ [Debye] | 1.90669 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52124657 | Eh |
| Final Single Point Energy | -1769.54430776 | |
| Nuclear Repulsion | 2662.46234642 | Eh |
| Dispersion correction | -0.023061185 | Eh |
Report data
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