GENERAL INFO
| Title: | mefentrifluconazole_CONF24_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207960 |
| 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 | 1.726559 |
| F2 | C19 | 1.340909 |
| F3 | C19 | 1.335879 |
| F4 | C19 | 1.334606 |
| O5 | C10 | 1.404586 |
| O5 | H35 | 0.961245 |
| O6 | C22 | 1.365696 |
| O6 | C18 | 1.357323 |
| N7 | C12 | 1.437046 |
| N7 | C20 | 1.340327 |
| N7 | N8 | 1.336501 |
| N8 | C21 | 1.311992 |
| N9 | C21 | 1.347927 |
| N9 | C20 | 1.308194 |
| C10 | C12 | 1.548061 |
| C10 | C11 | 1.533677 |
| C10 | C13 | 1.533579 |
| C11 | C14 | 1.407674 |
| C11 | C15 | 1.395528 |
| C12 | H29 | 1.090297 |
| C12 | H28 | 1.087461 |
| C13 | H30 | 1.092037 |
| C13 | H32 | 1.090456 |
| C13 | H31 | 1.087139 |
| C14 | C19 | 1.515983 |
| C14 | C16 | 1.394170 |
| C15 | C17 | 1.379211 |
| C15 | H33 | 1.079459 |
| C16 | C18 | 1.385088 |
| C16 | H34 | 1.079790 |
| C17 | C18 | 1.382168 |
| C17 | H36 | 1.081662 |
| C20 | H37 | 1.079441 |
| C21 | H38 | 1.078816 |
| C22 | C24 | 1.388980 |
| C22 | C23 | 1.385659 |
| C23 | C25 | 1.385776 |
| C23 | H39 | 1.081869 |
| C24 | C26 | 1.384440 |
| C24 | H40 | 1.082491 |
| C25 | C27 | 1.385296 |
| C25 | H41 | 1.081079 |
| C26 | C27 | 1.386821 |
| C26 | H42 | 1.081073 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51734128 | Eh |
| Nuclear Repulsion | 2678.98285759 | Eh |
| Electronic Energy | -4448.50019887 | Eh |
| One Electron Energy | -7754.60180764 | Eh |
| Two Electron Energy | 3306.10160878 | Eh |
| Potential Energy | -3533.32617377 | Eh |
| Kinetic Energy | 1763.80883249 | Eh |
| Virial Ratio | 2.00323647 | |
| Dispersion correction | -0.023831503 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.46415 | -14.32543 | 0.13872 |
| y | 22.40941 | -22.45570 | -0.04629 |
| z | -11.70030 | 10.71158 | -0.98872 |
| μ [Debye] | 2.54046 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51734128 | Eh |
| Final Single Point Energy | -1769.54117278 | |
| Nuclear Repulsion | 2678.98285759 | Eh |
| Dispersion correction | -0.023831503 | Eh |
Report data
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