GENERAL INFO
| Title: | mefentrifluconazole_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207927 |
| 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 | 1.726484 |
| F2 | C19 | 1.327239 |
| F3 | C19 | 1.336327 |
| F4 | C19 | 1.345009 |
| O5 | C10 | 1.394441 |
| O5 | H35 | 0.969021 |
| O6 | C22 | 1.366309 |
| O6 | C18 | 1.358472 |
| N7 | C12 | 1.444936 |
| N7 | C20 | 1.337421 |
| N7 | N8 | 1.336674 |
| N8 | C21 | 1.313254 |
| N9 | C21 | 1.344726 |
| N9 | C20 | 1.310224 |
| C10 | C12 | 1.548606 |
| C10 | C13 | 1.536729 |
| C10 | C11 | 1.530386 |
| C11 | C14 | 1.407540 |
| C11 | C15 | 1.394188 |
| C12 | H28 | 1.090182 |
| C12 | H29 | 1.089170 |
| C13 | H30 | 1.090271 |
| C13 | H31 | 1.089978 |
| C13 | H32 | 1.089181 |
| C14 | C19 | 1.519648 |
| C14 | C16 | 1.393820 |
| C15 | C17 | 1.380159 |
| C15 | H33 | 1.080151 |
| C16 | C18 | 1.385025 |
| C16 | H34 | 1.079752 |
| C17 | C18 | 1.382025 |
| C17 | H36 | 1.081827 |
| C20 | H37 | 1.079282 |
| C21 | H38 | 1.078470 |
| C22 | C23 | 1.388867 |
| C22 | C24 | 1.385608 |
| C23 | C25 | 1.384340 |
| C23 | H39 | 1.082410 |
| C24 | C26 | 1.385821 |
| C24 | H40 | 1.081822 |
| C25 | C27 | 1.386789 |
| C25 | H41 | 1.081049 |
| C26 | C27 | 1.385202 |
| C26 | H42 | 1.081081 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51898941 | Eh |
| Nuclear Repulsion | 2608.22491054 | Eh |
| Electronic Energy | -4377.74389996 | Eh |
| One Electron Energy | -7613.17254533 | Eh |
| Two Electron Energy | 3235.42864538 | Eh |
| Potential Energy | -3533.32100923 | Eh |
| Kinetic Energy | 1763.80201982 | Eh |
| Virial Ratio | 2.00324128 | |
| Dispersion correction | -0.021874088 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.91362 | -15.62503 | -0.71141 |
| y | 20.69333 | -19.70866 | 0.98467 |
| z | -16.99199 | 15.93526 | -1.05673 |
| μ [Debye] | 4.09249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51898941 | Eh |
| Final Single Point Energy | -1769.5408635 | |
| Nuclear Repulsion | 2608.22491054 | Eh |
| Dispersion correction | -0.021874088 | Eh |
Report data
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