GENERAL INFO
| Title: | mefentrifluconazole_CONF36_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207952 |
| 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 | 1.727159 |
| F2 | C19 | 1.335009 |
| F3 | C19 | 1.342965 |
| F4 | C19 | 1.330754 |
| O5 | C10 | 1.394283 |
| O5 | H35 | 0.969753 |
| O6 | C22 | 1.365112 |
| O6 | C18 | 1.359845 |
| N7 | C12 | 1.442822 |
| N7 | C20 | 1.337410 |
| N7 | N8 | 1.335951 |
| N8 | C21 | 1.312358 |
| N9 | C21 | 1.345217 |
| N9 | C20 | 1.309640 |
| C10 | C12 | 1.549980 |
| C10 | C11 | 1.536110 |
| C10 | C13 | 1.527556 |
| C11 | C14 | 1.406528 |
| C11 | C15 | 1.394017 |
| C12 | H28 | 1.091716 |
| C12 | H29 | 1.088690 |
| C13 | H32 | 1.091189 |
| C13 | H31 | 1.089843 |
| C13 | H30 | 1.087672 |
| C14 | C19 | 1.517383 |
| C14 | C16 | 1.392713 |
| C15 | C17 | 1.380738 |
| C15 | H33 | 1.081441 |
| C16 | C18 | 1.384750 |
| C16 | H34 | 1.080255 |
| C17 | C18 | 1.380897 |
| C17 | H36 | 1.081780 |
| C20 | H37 | 1.079265 |
| C21 | H38 | 1.078363 |
| C22 | C24 | 1.389202 |
| C22 | C23 | 1.386447 |
| C23 | C25 | 1.385060 |
| C23 | H39 | 1.081846 |
| C24 | C26 | 1.384927 |
| C24 | H40 | 1.082455 |
| C25 | C27 | 1.385406 |
| C25 | H41 | 1.080995 |
| C26 | C27 | 1.385916 |
| C26 | H42 | 1.081017 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51962302 | Eh |
| Nuclear Repulsion | 2692.00898831 | Eh |
| Electronic Energy | -4461.52861133 | Eh |
| One Electron Energy | -7780.79746434 | Eh |
| Two Electron Energy | 3319.26885301 | Eh |
| Potential Energy | -3533.33160145 | Eh |
| Kinetic Energy | 1763.81197843 | Eh |
| Virial Ratio | 2.00323597 | |
| Dispersion correction | -0.023267591 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.02010 | -14.54794 | 0.47216 |
| y | 19.68996 | -18.69113 | 0.99883 |
| z | -14.86876 | 13.33047 | -1.53829 |
| μ [Debye] | 4.81397 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51962302 | Eh |
| Final Single Point Energy | -1769.54289061 | |
| Nuclear Repulsion | 2692.00898831 | Eh |
| Dispersion correction | -0.023267591 | Eh |
Report data
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