GENERAL INFO
| Title: | mefentrifluconazole_CONF64_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436405 |
| 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 | 1.726518 |
| F2 | C19 | 1.343291 |
| F3 | C19 | 1.331227 |
| F4 | C19 | 1.334594 |
| O5 | H35 | 0.970330 |
| O5 | C10 | 1.393851 |
| O6 | C22 | 1.367055 |
| O6 | C18 | 1.358120 |
| N7 | C12 | 1.442670 |
| N7 | N8 | 1.336391 |
| N7 | C20 | 1.337511 |
| N8 | C21 | 1.312355 |
| N9 | C21 | 1.345028 |
| N9 | C20 | 1.309594 |
| C10 | C12 | 1.549560 |
| C10 | C11 | 1.536415 |
| C10 | C13 | 1.527872 |
| C11 | C14 | 1.404473 |
| C11 | C15 | 1.395721 |
| C12 | H29 | 1.088617 |
| C12 | H28 | 1.091869 |
| C13 | H32 | 1.088168 |
| C13 | H31 | 1.091314 |
| C13 | H30 | 1.090032 |
| C14 | C19 | 1.517645 |
| C14 | C16 | 1.394808 |
| C15 | C17 | 1.378748 |
| C15 | H33 | 1.081559 |
| C16 | C18 | 1.383890 |
| C16 | H34 | 1.079581 |
| C17 | C18 | 1.383297 |
| C17 | H36 | 1.081864 |
| C20 | H37 | 1.079213 |
| C21 | H38 | 1.078393 |
| C22 | C24 | 1.385252 |
| C22 | C23 | 1.388662 |
| C23 | H39 | 1.082633 |
| C23 | C25 | 1.384258 |
| C24 | H40 | 1.081919 |
| C24 | C26 | 1.386133 |
| C25 | H41 | 1.081094 |
| C25 | C27 | 1.387159 |
| C26 | H42 | 1.081195 |
| C26 | C27 | 1.385180 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51942199 | Eh |
| Nuclear Repulsion | 2675.44897616 | Eh |
| Electronic Energy | -4444.96839815 | Eh |
| One Electron Energy | -7747.78985710 | Eh |
| Two Electron Energy | 3302.82145895 | Eh |
| Potential Energy | -3533.32545988 | Eh |
| Kinetic Energy | 1763.80603789 | Eh |
| Virial Ratio | 2.00323924 | |
| Dispersion correction | -0.023048234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.79693 | -14.69153 | 0.10540 |
| y | 21.10435 | -20.16095 | 0.94340 |
| z | -14.54982 | 13.01563 | -1.53419 |
| μ [Debye] | 4.58572 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51942199 | Eh |
| Final Single Point Energy | -1769.54247022 | |
| Nuclear Repulsion | 2675.44897616 | Eh |
| Dispersion correction | -0.023048234 | Eh |
Report data
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