GENERAL INFO
| Title: | mefentrifluconazole_CONF77_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436401 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15ClF3N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C27 | 1.726861 |
| F2 | C19 | 1.328051 |
| F3 | C19 | 1.335554 |
| F4 | C19 | 1.344533 |
| O5 | C10 | 1.394926 |
| O5 | H35 | 0.969006 |
| O6 | C22 | 1.365246 |
| O6 | C18 | 1.359063 |
| N7 | C20 | 1.337401 |
| N7 | C12 | 1.444738 |
| N7 | N8 | 1.336546 |
| N8 | C21 | 1.313189 |
| N9 | C21 | 1.344785 |
| N9 | C20 | 1.310156 |
| C10 | C11 | 1.530352 |
| C10 | C13 | 1.536758 |
| C10 | C12 | 1.548481 |
| C11 | C15 | 1.393495 |
| C11 | C14 | 1.408546 |
| C12 | H28 | 1.090083 |
| C12 | H29 | 1.088695 |
| C13 | H31 | 1.090140 |
| C13 | H32 | 1.089781 |
| C13 | H30 | 1.089172 |
| C14 | C16 | 1.393009 |
| C14 | C19 | 1.519620 |
| C15 | C17 | 1.381011 |
| C15 | H33 | 1.080133 |
| C16 | C18 | 1.385387 |
| C16 | H34 | 1.080009 |
| C17 | H36 | 1.081813 |
| C17 | C18 | 1.380915 |
| C20 | H37 | 1.079275 |
| C21 | H38 | 1.078485 |
| C22 | C23 | 1.386358 |
| C22 | C24 | 1.389086 |
| C23 | H39 | 1.081861 |
| C23 | C25 | 1.385154 |
| C24 | H40 | 1.082374 |
| C24 | C26 | 1.384780 |
| C25 | C27 | 1.385438 |
| C25 | H41 | 1.081054 |
| C26 | C27 | 1.386147 |
| C26 | H42 | 1.081052 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51940085 | Eh |
| Nuclear Repulsion | 2603.21495998 | Eh |
| Electronic Energy | -4372.73436082 | Eh |
| One Electron Energy | -7603.14047198 | Eh |
| Two Electron Energy | 3230.40611116 | Eh |
| Potential Energy | -3533.32369292 | Eh |
| Kinetic Energy | 1763.80429207 | Eh |
| Virial Ratio | 2.00324022 | |
| Dispersion correction | -0.021817756 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.51779 | -13.23621 | -0.71842 |
| y | 25.89745 | -24.46675 | 1.43070 |
| z | -10.32936 | 9.98736 | -0.34201 |
| μ [Debye] | 4.16110 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51940085 | Eh |
| Final Single Point Energy | -1769.5412186 | |
| Nuclear Repulsion | 2603.21495998 | Eh |
| Dispersion correction | -0.021817756 | Eh |
Report data
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