GENERAL INFO
| Title: | mefentrifluconazole_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436419 |
| 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 | 1.728111 |
| F2 | C19 | 1.340080 |
| F3 | C19 | 1.334311 |
| F4 | C19 | 1.337445 |
| O5 | C10 | 1.404321 |
| O5 | H35 | 0.961476 |
| O6 | C18 | 1.360617 |
| O6 | C22 | 1.368344 |
| N7 | C20 | 1.339578 |
| N7 | N8 | 1.336121 |
| N7 | C12 | 1.437602 |
| N8 | C21 | 1.311220 |
| N9 | C20 | 1.309244 |
| N9 | C21 | 1.349659 |
| C10 | C11 | 1.533550 |
| C10 | C13 | 1.532724 |
| C10 | C12 | 1.555593 |
| C11 | C15 | 1.392354 |
| C11 | C14 | 1.411805 |
| C12 | H28 | 1.086644 |
| C12 | H29 | 1.089972 |
| C13 | H32 | 1.092146 |
| C13 | H31 | 1.090644 |
| C13 | H30 | 1.088377 |
| C14 | C19 | 1.514490 |
| C14 | C16 | 1.389935 |
| C15 | H33 | 1.078308 |
| C15 | C17 | 1.382794 |
| C16 | C18 | 1.386362 |
| C16 | H34 | 1.080423 |
| C17 | C18 | 1.377194 |
| C17 | H36 | 1.081644 |
| C20 | H37 | 1.079055 |
| C21 | H38 | 1.078607 |
| C22 | C23 | 1.386447 |
| C22 | C24 | 1.389839 |
| C23 | H39 | 1.081949 |
| C23 | C25 | 1.385071 |
| C24 | H40 | 1.084388 |
| C24 | C26 | 1.385617 |
| C25 | C27 | 1.385532 |
| C25 | H41 | 1.081113 |
| C26 | H42 | 1.081173 |
| C26 | C27 | 1.386049 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51616342 | Eh |
| Nuclear Repulsion | 2753.30477543 | Eh |
| Electronic Energy | -4522.82093885 | Eh |
| One Electron Energy | -7903.40845323 | Eh |
| Two Electron Energy | 3380.58751439 | Eh |
| Potential Energy | -3533.32749935 | Eh |
| Kinetic Energy | 1763.81133593 | Eh |
| Virial Ratio | 2.00323438 | |
| Dispersion correction | -0.026068908 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.11228 | -12.12663 | 0.98566 |
| y | 18.49086 | -18.31875 | 0.17212 |
| z | -14.54908 | 13.52154 | -1.02754 |
| μ [Debye] | 3.64549 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51616342 | Eh |
| Final Single Point Energy | -1769.54223233 | |
| Nuclear Repulsion | 2753.30477543 | Eh |
| Dispersion correction | -0.026068908 | Eh |
Report data
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