GENERAL INFO
| Title: | mefentrifluconazole_CONF105_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207974 |
| 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 | 1.726210 |
| F2 | C19 | 1.340874 |
| F3 | C19 | 1.336137 |
| F4 | C19 | 1.333380 |
| O5 | C10 | 1.402752 |
| O5 | H35 | 0.961125 |
| O6 | C22 | 1.366032 |
| O6 | C18 | 1.357726 |
| N7 | C12 | 1.437738 |
| N7 | C20 | 1.340520 |
| N7 | N8 | 1.337843 |
| N8 | C21 | 1.310624 |
| N9 | C21 | 1.348971 |
| N9 | C20 | 1.308685 |
| C10 | C12 | 1.539639 |
| C10 | C11 | 1.535302 |
| C10 | C13 | 1.533963 |
| C11 | C14 | 1.407738 |
| C11 | C15 | 1.394735 |
| C12 | H29 | 1.089164 |
| C12 | H28 | 1.088508 |
| C13 | H30 | 1.091548 |
| C13 | H32 | 1.088886 |
| C13 | H31 | 1.087474 |
| C14 | C19 | 1.516922 |
| C14 | C16 | 1.393400 |
| C15 | C17 | 1.380297 |
| C15 | H33 | 1.080296 |
| C16 | C18 | 1.385337 |
| C16 | H34 | 1.079910 |
| C17 | C18 | 1.382082 |
| C17 | H36 | 1.081821 |
| C20 | H37 | 1.078342 |
| C21 | H38 | 1.078836 |
| C22 | C24 | 1.388897 |
| C22 | C23 | 1.385543 |
| C23 | C25 | 1.385598 |
| C23 | H39 | 1.081845 |
| C24 | C26 | 1.384460 |
| C24 | H40 | 1.082344 |
| C25 | C27 | 1.385268 |
| C25 | H41 | 1.080910 |
| C26 | C27 | 1.386410 |
| C26 | H42 | 1.081000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51796106 | Eh |
| Nuclear Repulsion | 2601.43586145 | Eh |
| Electronic Energy | -4370.95382250 | Eh |
| One Electron Energy | -7599.27238868 | Eh |
| Two Electron Energy | 3228.31856618 | Eh |
| Potential Energy | -3533.33134039 | Eh |
| Kinetic Energy | 1763.81337934 | Eh |
| Virial Ratio | 2.00323423 | |
| Dispersion correction | -0.022050114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.51348 | -13.85423 | -1.34074 |
| y | 23.60351 | -23.43604 | 0.16747 |
| z | -11.91129 | 10.95477 | -0.95652 |
| μ [Debye] | 4.20786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51796106 | Eh |
| Final Single Point Energy | -1769.54001117 | |
| Nuclear Repulsion | 2601.43586145 | Eh |
| Dispersion correction | -0.022050114 | Eh |
Report data
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