GENERAL INFO
| Title: | mefentrifluconazole_CONF63_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207939 |
| 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 | 1.726623 |
| F2 | C19 | 1.330960 |
| F3 | C19 | 1.334587 |
| F4 | C19 | 1.343312 |
| O5 | C10 | 1.393873 |
| O5 | H35 | 0.970388 |
| O6 | C22 | 1.366601 |
| O6 | C18 | 1.358244 |
| N7 | C12 | 1.443110 |
| N7 | C20 | 1.337541 |
| N7 | N8 | 1.336436 |
| N8 | C21 | 1.312248 |
| N9 | C21 | 1.345005 |
| N9 | C20 | 1.309618 |
| C10 | C12 | 1.549394 |
| C10 | C11 | 1.536473 |
| C10 | C13 | 1.527955 |
| C11 | C14 | 1.404904 |
| C11 | C15 | 1.395531 |
| C12 | H28 | 1.091838 |
| C12 | H29 | 1.088628 |
| C13 | H30 | 1.091308 |
| C13 | H32 | 1.089991 |
| C13 | H31 | 1.088075 |
| C14 | C19 | 1.517706 |
| C14 | C16 | 1.394679 |
| C15 | C17 | 1.378936 |
| C15 | H33 | 1.081434 |
| C16 | C18 | 1.383931 |
| C16 | H34 | 1.079664 |
| C17 | C18 | 1.382955 |
| C17 | H36 | 1.081836 |
| C20 | H37 | 1.079249 |
| C21 | H38 | 1.078374 |
| C22 | C24 | 1.388753 |
| C22 | C23 | 1.385335 |
| C23 | C25 | 1.386019 |
| C23 | H39 | 1.081882 |
| C24 | C26 | 1.384303 |
| C24 | H40 | 1.082526 |
| C25 | C27 | 1.385152 |
| C25 | H41 | 1.081106 |
| C26 | C27 | 1.386980 |
| C26 | H42 | 1.081065 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51947455 | Eh |
| Nuclear Repulsion | 2673.22964579 | Eh |
| Electronic Energy | -4442.74912033 | Eh |
| One Electron Energy | -7743.34148712 | Eh |
| Two Electron Energy | 3300.59236678 | Eh |
| Potential Energy | -3533.32605133 | Eh |
| Kinetic Energy | 1763.80657678 | Eh |
| Virial Ratio | 2.00323896 | |
| Dispersion correction | -0.023016536 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.16683 | -15.05583 | 0.11100 |
| y | 20.28439 | -19.36856 | 0.91583 |
| z | -15.13469 | 13.58498 | -1.54971 |
| μ [Debye] | 4.58418 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51947455 | Eh |
| Final Single Point Energy | -1769.54249108 | |
| Nuclear Repulsion | 2673.22964579 | Eh |
| Dispersion correction | -0.023016536 | Eh |
Report data
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