GENERAL INFO
| Title: | mefentrifluconazole_CONF55_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207940 |
| 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 | 1.728294 |
| F2 | C19 | 1.336979 |
| F3 | C19 | 1.342269 |
| F4 | C19 | 1.329295 |
| O5 | C10 | 1.392237 |
| O5 | H35 | 0.969385 |
| O6 | C22 | 1.366276 |
| O6 | C18 | 1.361282 |
| N7 | C12 | 1.442921 |
| N7 | N8 | 1.338217 |
| N7 | C20 | 1.338066 |
| N8 | C21 | 1.311442 |
| N9 | C21 | 1.347100 |
| N9 | C20 | 1.310014 |
| C10 | C12 | 1.554275 |
| C10 | C11 | 1.538405 |
| C10 | C13 | 1.526082 |
| C11 | C14 | 1.405175 |
| C11 | C15 | 1.395222 |
| C12 | H28 | 1.091151 |
| C12 | H29 | 1.088253 |
| C13 | H32 | 1.090681 |
| C13 | H31 | 1.089143 |
| C13 | H30 | 1.088948 |
| C14 | C19 | 1.516379 |
| C14 | C16 | 1.392561 |
| C15 | C17 | 1.380856 |
| C15 | H33 | 1.082780 |
| C16 | C18 | 1.383788 |
| C16 | H34 | 1.080561 |
| C17 | C18 | 1.380361 |
| C17 | H36 | 1.081929 |
| C20 | H37 | 1.078720 |
| C21 | H38 | 1.078175 |
| C22 | C24 | 1.389663 |
| C22 | C23 | 1.387574 |
| C23 | C25 | 1.384067 |
| C23 | H39 | 1.081929 |
| C24 | C26 | 1.386025 |
| C24 | H40 | 1.083207 |
| C25 | C27 | 1.386063 |
| C25 | H41 | 1.081047 |
| C26 | C27 | 1.384961 |
| C26 | H42 | 1.081032 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51751031 | Eh |
| Nuclear Repulsion | 2747.02323435 | Eh |
| Electronic Energy | -4516.54074466 | Eh |
| One Electron Energy | -7890.81198951 | Eh |
| Two Electron Energy | 3374.27124485 | Eh |
| Potential Energy | -3533.32879628 | Eh |
| Kinetic Energy | 1763.81128597 | Eh |
| Virial Ratio | 2.00323517 | |
| Dispersion correction | -0.025132856 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.06931 | -12.54089 | 0.52843 |
| y | 16.90974 | -15.86531 | 1.04443 |
| z | -16.96426 | 15.32396 | -1.64031 |
| μ [Debye] | 5.12201 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51751031 | Eh |
| Final Single Point Energy | -1769.54264317 | |
| Nuclear Repulsion | 2747.02323435 | Eh |
| Dispersion correction | -0.025132856 | Eh |
Report data
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