GENERAL INFO
| Title: | mefentrifluconazole_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207929 |
| 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 | 1.728251 |
| F2 | C19 | 1.339706 |
| F3 | C19 | 1.334332 |
| F4 | C19 | 1.337489 |
| O5 | C10 | 1.404150 |
| O5 | H35 | 0.961386 |
| O6 | C22 | 1.368442 |
| O6 | C18 | 1.361165 |
| N7 | C12 | 1.437647 |
| N7 | C20 | 1.339394 |
| N7 | N8 | 1.336415 |
| N8 | C21 | 1.311240 |
| N9 | C21 | 1.349518 |
| N9 | C20 | 1.309377 |
| C10 | C12 | 1.555504 |
| C10 | C11 | 1.533481 |
| C10 | C13 | 1.532642 |
| C11 | C14 | 1.411901 |
| C11 | C15 | 1.392480 |
| C12 | H29 | 1.089961 |
| C12 | H28 | 1.086727 |
| C13 | H30 | 1.092117 |
| C13 | H32 | 1.090410 |
| C13 | H31 | 1.088133 |
| C14 | C19 | 1.514365 |
| C14 | C16 | 1.389746 |
| C15 | C17 | 1.383123 |
| C15 | H33 | 1.078555 |
| C16 | C18 | 1.386166 |
| C16 | H34 | 1.080342 |
| C17 | C18 | 1.377051 |
| C17 | H36 | 1.081704 |
| C20 | H37 | 1.079114 |
| C21 | H38 | 1.078635 |
| C22 | C24 | 1.389474 |
| C22 | C23 | 1.386462 |
| C23 | C25 | 1.385061 |
| C23 | H39 | 1.081895 |
| C24 | C26 | 1.385533 |
| C24 | H40 | 1.084092 |
| C25 | C27 | 1.385622 |
| C25 | H41 | 1.081059 |
| C26 | C27 | 1.385724 |
| C26 | H42 | 1.081082 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51620556 | Eh |
| Nuclear Repulsion | 2755.03716942 | Eh |
| Electronic Energy | -4524.55337498 | Eh |
| One Electron Energy | -7906.86846136 | Eh |
| Two Electron Energy | 3382.31508639 | Eh |
| Potential Energy | -3533.33295213 | Eh |
| Kinetic Energy | 1763.81674657 | Eh |
| Virial Ratio | 2.00323132 | |
| Dispersion correction | -0.026139340 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.94602 | -11.95792 | 0.98810 |
| y | 19.68778 | -19.40660 | 0.28119 |
| z | -12.60353 | 11.57741 | -1.02612 |
| μ [Debye] | 3.69071 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51620556 | Eh |
| Final Single Point Energy | -1769.5423449 | |
| Nuclear Repulsion | 2755.03716942 | Eh |
| Dispersion correction | -0.026139340 | Eh |
Report data
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