GENERAL INFO
| Title: | mefentrifluconazole_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/436427 |
| 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 | 1.727593 |
| F2 | C19 | 1.335977 |
| F3 | C19 | 1.342687 |
| F4 | C19 | 1.330386 |
| O5 | C10 | 1.393574 |
| O5 | H35 | 0.969598 |
| O6 | C22 | 1.365492 |
| O6 | C18 | 1.360806 |
| N7 | N8 | 1.337359 |
| N7 | C12 | 1.443312 |
| N7 | C20 | 1.337767 |
| N8 | C21 | 1.311791 |
| N9 | C20 | 1.310177 |
| N9 | C21 | 1.346687 |
| C10 | C13 | 1.525616 |
| C10 | C11 | 1.536044 |
| C10 | C12 | 1.554462 |
| C11 | C15 | 1.395980 |
| C11 | C14 | 1.403051 |
| C12 | H28 | 1.091316 |
| C12 | H29 | 1.088542 |
| C13 | H32 | 1.089652 |
| C13 | H31 | 1.088451 |
| C13 | H30 | 1.091088 |
| C14 | C19 | 1.515998 |
| C14 | C16 | 1.394472 |
| C15 | H33 | 1.082498 |
| C15 | C17 | 1.378619 |
| C16 | H34 | 1.080259 |
| C16 | C18 | 1.380640 |
| C17 | H36 | 1.082289 |
| C17 | C18 | 1.384155 |
| C20 | H37 | 1.079000 |
| C21 | H38 | 1.078336 |
| C22 | C23 | 1.390282 |
| C22 | C24 | 1.387358 |
| C23 | C25 | 1.385644 |
| C23 | H39 | 1.083052 |
| C24 | H40 | 1.081905 |
| C24 | C26 | 1.384524 |
| C25 | H41 | 1.081150 |
| C25 | C27 | 1.385533 |
| C26 | H42 | 1.081093 |
| C26 | C27 | 1.385770 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.51845897 | Eh |
| Nuclear Repulsion | 2717.70302663 | Eh |
| Electronic Energy | -4487.22148560 | Eh |
| One Electron Energy | -7832.09466025 | Eh |
| Two Electron Energy | 3344.87317465 | Eh |
| Potential Energy | -3533.32937406 | Eh |
| Kinetic Energy | 1763.81091509 | Eh |
| Virial Ratio | 2.00323592 | |
| Dispersion correction | -0.024759583 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.79945 | -5.91987 | -0.12042 |
| y | 15.22561 | -14.28620 | 0.93941 |
| z | -12.85979 | 11.44579 | -1.41401 |
| μ [Debye] | 4.32584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.51845897 | Eh |
| Final Single Point Energy | -1769.54321855 | |
| Nuclear Repulsion | 2717.70302663 | Eh |
| Dispersion correction | -0.024759583 | Eh |
Report data
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