GENERAL INFO
| Title: | mefentrifluconazole_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207977 |
| 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 | 1.726651 |
| F2 | C19 | 1.335050 |
| F3 | C19 | 1.335842 |
| F4 | C19 | 1.340540 |
| O5 | C10 | 1.404921 |
| O5 | H35 | 0.961371 |
| O6 | C22 | 1.366770 |
| O6 | C18 | 1.358168 |
| N7 | C12 | 1.437050 |
| N7 | C20 | 1.339818 |
| N7 | N8 | 1.335811 |
| N8 | C21 | 1.312028 |
| N9 | C21 | 1.348364 |
| N9 | C20 | 1.308501 |
| C10 | C12 | 1.549938 |
| C10 | C11 | 1.533705 |
| C10 | C13 | 1.533681 |
| C11 | C14 | 1.409368 |
| C11 | C15 | 1.394290 |
| C12 | H29 | 1.090201 |
| C12 | H28 | 1.086682 |
| C13 | H32 | 1.092181 |
| C13 | H31 | 1.090454 |
| C13 | H30 | 1.087783 |
| C14 | C19 | 1.515521 |
| C14 | C16 | 1.392541 |
| C15 | C17 | 1.380489 |
| C15 | H33 | 1.078790 |
| C16 | C18 | 1.385719 |
| C16 | H34 | 1.080076 |
| C17 | C18 | 1.380304 |
| C17 | H36 | 1.081677 |
| C20 | H37 | 1.079387 |
| C21 | H38 | 1.078798 |
| C22 | C23 | 1.388980 |
| C22 | C24 | 1.385276 |
| C23 | C25 | 1.384513 |
| C23 | H39 | 1.083047 |
| C24 | C26 | 1.385787 |
| C24 | H40 | 1.081854 |
| C25 | C27 | 1.386878 |
| C25 | H41 | 1.081019 |
| C26 | C27 | 1.385147 |
| C26 | H42 | 1.080999 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51721848 | Eh |
| Nuclear Repulsion | 2712.89827296 | Eh |
| Electronic Energy | -4482.41549144 | Eh |
| One Electron Energy | -7822.49135184 | Eh |
| Two Electron Energy | 3340.07586041 | Eh |
| Potential Energy | -3533.33186887 | Eh |
| Kinetic Energy | 1763.81465039 | Eh |
| Virial Ratio | 2.00323309 | |
| Dispersion correction | -0.024571264 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.80824 | -14.21490 | 0.59335 |
| y | 18.97875 | -19.08153 | -0.10277 |
| z | -15.29066 | 14.25493 | -1.03573 |
| μ [Debye] | 3.04523 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51721848 | Eh |
| Final Single Point Energy | -1769.54178974 | |
| Nuclear Repulsion | 2712.89827296 | Eh |
| Dispersion correction | -0.024571264 | Eh |
Report data
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