GENERAL INFO
| Title: | mefentrifluconazole_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207964 |
| 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 | 1.727662 |
| F2 | C19 | 1.334125 |
| F3 | C19 | 1.337585 |
| F4 | C19 | 1.339673 |
| O5 | C10 | 1.404305 |
| O5 | H35 | 0.961413 |
| O6 | C22 | 1.368195 |
| O6 | C18 | 1.361561 |
| N7 | C12 | 1.437603 |
| N7 | C20 | 1.339346 |
| N7 | N8 | 1.336319 |
| N8 | C21 | 1.311206 |
| N9 | C21 | 1.349610 |
| N9 | C20 | 1.309323 |
| C10 | C12 | 1.555193 |
| C10 | C11 | 1.533967 |
| C10 | C13 | 1.532721 |
| C11 | C14 | 1.412052 |
| C11 | C15 | 1.392423 |
| C12 | H29 | 1.089885 |
| C12 | H28 | 1.086693 |
| C13 | H31 | 1.092155 |
| C13 | H30 | 1.090516 |
| C13 | H32 | 1.088340 |
| C14 | C19 | 1.514264 |
| C14 | C16 | 1.389677 |
| C15 | C17 | 1.383354 |
| C15 | H33 | 1.078385 |
| C16 | C18 | 1.386223 |
| C16 | H34 | 1.080307 |
| C17 | C18 | 1.376819 |
| C17 | H36 | 1.081713 |
| C20 | H37 | 1.079072 |
| C21 | H38 | 1.078632 |
| C22 | C23 | 1.389426 |
| C22 | C24 | 1.386746 |
| C23 | C25 | 1.385500 |
| C23 | H39 | 1.083800 |
| C24 | C26 | 1.384934 |
| C24 | H40 | 1.081900 |
| C25 | C27 | 1.385644 |
| C25 | H41 | 1.081122 |
| C26 | C27 | 1.385765 |
| C26 | H42 | 1.081047 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51613713 | Eh |
| Nuclear Repulsion | 2755.40480322 | Eh |
| Electronic Energy | -4524.92094035 | Eh |
| One Electron Energy | -7907.58905901 | Eh |
| Two Electron Energy | 3382.66811866 | Eh |
| Potential Energy | -3533.33337055 | Eh |
| Kinetic Energy | 1763.81723342 | Eh |
| Virial Ratio | 2.00323101 | |
| Dispersion correction | -0.026178023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.75426 | -11.71800 | 1.03626 |
| y | 17.21646 | -17.09573 | 0.12073 |
| z | -15.60637 | 14.56774 | -1.03863 |
| μ [Debye] | 3.74186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51613713 | Eh |
| Final Single Point Energy | -1769.54231515 | |
| Nuclear Repulsion | 2755.40480322 | Eh |
| Dispersion correction | -0.026178023 | Eh |
Report data
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