GENERAL INFO
| Title: | mefentrifluconazole_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207971 |
| 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 | 1.727793 |
| F2 | C19 | 1.342576 |
| F3 | C19 | 1.330228 |
| F4 | C19 | 1.335932 |
| O5 | C10 | 1.393371 |
| O5 | H35 | 0.969661 |
| O6 | C22 | 1.365449 |
| O6 | C18 | 1.361492 |
| N7 | C12 | 1.443451 |
| N7 | C20 | 1.337437 |
| N7 | N8 | 1.337400 |
| N8 | C21 | 1.311672 |
| N9 | C21 | 1.346694 |
| N9 | C20 | 1.310449 |
| C10 | C12 | 1.554517 |
| C10 | C11 | 1.536070 |
| C10 | C13 | 1.525432 |
| C11 | C14 | 1.402885 |
| C11 | C15 | 1.396222 |
| C12 | H28 | 1.091323 |
| C12 | H29 | 1.088589 |
| C13 | H30 | 1.091070 |
| C13 | H32 | 1.089619 |
| C13 | H31 | 1.088441 |
| C14 | C19 | 1.516061 |
| C14 | C16 | 1.394840 |
| C15 | C17 | 1.378455 |
| C15 | H33 | 1.082473 |
| C16 | C18 | 1.380080 |
| C16 | H34 | 1.080275 |
| C17 | C18 | 1.383992 |
| C17 | H36 | 1.082322 |
| C20 | H37 | 1.078933 |
| C21 | H38 | 1.078339 |
| C22 | C23 | 1.390083 |
| C22 | C24 | 1.387822 |
| C23 | C25 | 1.385936 |
| C23 | H39 | 1.082705 |
| C24 | C26 | 1.384145 |
| C24 | H40 | 1.081912 |
| C25 | C27 | 1.384992 |
| C25 | H41 | 1.081196 |
| C26 | C27 | 1.386184 |
| C26 | H42 | 1.081077 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51828249 | Eh |
| Nuclear Repulsion | 2722.63632800 | Eh |
| Electronic Energy | -4492.15461049 | Eh |
| One Electron Energy | -7841.95164042 | Eh |
| Two Electron Energy | 3349.79702993 | Eh |
| Potential Energy | -3533.33168351 | Eh |
| Kinetic Energy | 1763.81340102 | Eh |
| Virial Ratio | 2.00323440 | |
| Dispersion correction | -0.024914526 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.99027 | -6.03038 | -0.04012 |
| y | 14.42053 | -13.55145 | 0.86909 |
| z | -14.06702 | 12.57618 | -1.49083 |
| μ [Debye] | 4.38745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51828249 | Eh |
| Final Single Point Energy | -1769.54319702 | |
| Nuclear Repulsion | 2722.636328 | Eh |
| Dispersion correction | -0.024914526 | Eh |
Report data
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