GENERAL INFO
| Title: | mefentrifluconazole_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207963 |
| 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 | 1.727468 |
| F2 | C19 | 1.334629 |
| F3 | C19 | 1.344251 |
| F4 | C19 | 1.337078 |
| O5 | C10 | 1.406831 |
| O5 | H35 | 0.972478 |
| O6 | C22 | 1.364540 |
| O6 | C18 | 1.360849 |
| N7 | C12 | 1.448224 |
| N7 | C20 | 1.338045 |
| N7 | N8 | 1.337834 |
| N8 | C21 | 1.311334 |
| N9 | C21 | 1.343987 |
| N9 | C20 | 1.310133 |
| C10 | C11 | 1.550759 |
| C10 | C12 | 1.544972 |
| C10 | C13 | 1.528429 |
| C11 | C14 | 1.410636 |
| C11 | C15 | 1.395449 |
| C12 | H28 | 1.092587 |
| C12 | H29 | 1.084222 |
| C13 | H32 | 1.090982 |
| C13 | H30 | 1.089313 |
| C13 | H31 | 1.082638 |
| C14 | C19 | 1.509673 |
| C14 | C16 | 1.393750 |
| C15 | C17 | 1.381391 |
| C15 | H33 | 1.078410 |
| C16 | C18 | 1.383036 |
| C16 | H34 | 1.081021 |
| C17 | C18 | 1.379380 |
| C17 | H36 | 1.081940 |
| C20 | H37 | 1.077530 |
| C21 | H38 | 1.078454 |
| C22 | C23 | 1.389351 |
| C22 | C24 | 1.387202 |
| C23 | C25 | 1.385237 |
| C23 | H39 | 1.082314 |
| C24 | C26 | 1.384615 |
| C24 | H40 | 1.081791 |
| C25 | C27 | 1.385457 |
| C25 | H41 | 1.081046 |
| C26 | C27 | 1.385712 |
| C26 | H42 | 1.081016 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52099923 | Eh |
| Nuclear Repulsion | 2701.13973960 | Eh |
| Electronic Energy | -4470.66073883 | Eh |
| One Electron Energy | -7798.58869151 | Eh |
| Two Electron Energy | 3327.92795268 | Eh |
| Potential Energy | -3533.32122458 | Eh |
| Kinetic Energy | 1763.80022535 | Eh |
| Virial Ratio | 2.00324344 | |
| Dispersion correction | -0.023474571 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.29361 | -17.61011 | 0.68350 |
| y | 5.10358 | -5.47560 | -0.37202 |
| z | 15.94525 | -15.78521 | 0.16003 |
| μ [Debye] | 2.01937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52099923 | Eh |
| Final Single Point Energy | -1769.5444738 | |
| Nuclear Repulsion | 2701.1397396 | Eh |
| Dispersion correction | -0.023474571 | Eh |
Report data
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