GENERAL INFO
| Title: | mefentrifluconazole_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207951 |
| 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 | 1.727219 |
| F2 | C19 | 1.335011 |
| F3 | C19 | 1.342950 |
| F4 | C19 | 1.330720 |
| O5 | C10 | 1.394216 |
| O5 | H35 | 0.969793 |
| O6 | C22 | 1.365039 |
| O6 | C18 | 1.360097 |
| N7 | C12 | 1.442791 |
| N7 | C20 | 1.337411 |
| N7 | N8 | 1.335989 |
| N8 | C21 | 1.312355 |
| N9 | C21 | 1.345227 |
| N9 | C20 | 1.309653 |
| C10 | C12 | 1.550160 |
| C10 | C11 | 1.536133 |
| C10 | C13 | 1.527430 |
| C11 | C14 | 1.406573 |
| C11 | C15 | 1.393951 |
| C12 | H28 | 1.091701 |
| C12 | H29 | 1.088685 |
| C13 | H31 | 1.091187 |
| C13 | H30 | 1.089842 |
| C13 | H32 | 1.087710 |
| C14 | C19 | 1.517332 |
| C14 | C16 | 1.392563 |
| C15 | C17 | 1.380890 |
| C15 | H33 | 1.081490 |
| C16 | C18 | 1.384725 |
| C16 | H34 | 1.080299 |
| C17 | C18 | 1.380728 |
| C17 | H36 | 1.081784 |
| C20 | H37 | 1.079262 |
| C21 | H38 | 1.078366 |
| C22 | C24 | 1.389224 |
| C22 | C23 | 1.386572 |
| C23 | C25 | 1.384979 |
| C23 | H39 | 1.081850 |
| C24 | C26 | 1.384977 |
| C24 | H40 | 1.082432 |
| C25 | C27 | 1.385467 |
| C25 | H41 | 1.081001 |
| C26 | C27 | 1.385823 |
| C26 | H42 | 1.081015 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51951975 | Eh |
| Nuclear Repulsion | 2693.96053402 | Eh |
| Electronic Energy | -4463.48005377 | Eh |
| One Electron Energy | -7784.69419192 | Eh |
| Two Electron Energy | 3321.21413815 | Eh |
| Potential Energy | -3533.33194755 | Eh |
| Kinetic Energy | 1763.81242780 | Eh |
| Virial Ratio | 2.00323566 | |
| Dispersion correction | -0.023316083 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.92334 | -14.43493 | 0.48841 |
| y | 19.53331 | -18.53538 | 0.99793 |
| z | -14.97387 | 13.42892 | -1.54496 |
| μ [Debye] | 4.83697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51951975 | Eh |
| Final Single Point Energy | -1769.54283583 | |
| Nuclear Repulsion | 2693.96053402 | Eh |
| Dispersion correction | -0.023316083 | Eh |
Report data
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