GENERAL INFO
| Title: | mefentrifluconazole_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207935 |
| 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 | 1.726825 |
| F2 | C19 | 1.343082 |
| F3 | C19 | 1.336518 |
| F4 | C19 | 1.335595 |
| O5 | C10 | 1.408839 |
| O5 | H35 | 0.969312 |
| O6 | C22 | 1.365164 |
| O6 | C18 | 1.358976 |
| N7 | C12 | 1.444263 |
| N7 | N8 | 1.337275 |
| N7 | C20 | 1.337118 |
| N8 | C21 | 1.313328 |
| N9 | C21 | 1.344316 |
| N9 | C20 | 1.310382 |
| C10 | C12 | 1.547741 |
| C10 | C11 | 1.542805 |
| C10 | C13 | 1.532683 |
| C11 | C14 | 1.409918 |
| C11 | C15 | 1.396639 |
| C12 | H29 | 1.091747 |
| C12 | H28 | 1.085277 |
| C13 | H31 | 1.090210 |
| C13 | H32 | 1.088535 |
| C13 | H30 | 1.084415 |
| C14 | C19 | 1.510296 |
| C14 | C16 | 1.393458 |
| C15 | C17 | 1.380978 |
| C15 | H33 | 1.077760 |
| C16 | C18 | 1.384308 |
| C16 | H34 | 1.080033 |
| C17 | C18 | 1.380357 |
| C17 | H36 | 1.081995 |
| C20 | H37 | 1.079213 |
| C21 | H38 | 1.078544 |
| C22 | C24 | 1.388948 |
| C22 | C23 | 1.385862 |
| C23 | C25 | 1.385460 |
| C23 | H39 | 1.081668 |
| C24 | C26 | 1.384593 |
| C24 | H40 | 1.082198 |
| C25 | C27 | 1.384984 |
| C25 | H41 | 1.080821 |
| C26 | C27 | 1.386183 |
| C26 | H42 | 1.080807 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52143220 | Eh |
| Nuclear Repulsion | 2601.29888628 | Eh |
| Electronic Energy | -4370.82031848 | Eh |
| One Electron Energy | -7598.81811753 | Eh |
| Two Electron Energy | 3227.99779906 | Eh |
| Potential Energy | -3533.31766638 | Eh |
| Kinetic Energy | 1763.79623418 | Eh |
| Virial Ratio | 2.00324595 | |
| Dispersion correction | -0.022221464 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.24758 | -18.37397 | -0.12638 |
| y | 12.97042 | -13.38998 | -0.41956 |
| z | -13.14523 | 12.59382 | -0.55141 |
| μ [Debye] | 1.79022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.5214322 | Eh |
| Final Single Point Energy | -1769.54365366 | |
| Nuclear Repulsion | 2601.29888628 | Eh |
| Dispersion correction | -0.022221464 | Eh |
Report data
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