GENERAL INFO
| Title: | mefentrifluconazole_CONF76_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/207933 |
| 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 | 1.726482 |
| F2 | C19 | 1.335820 |
| F3 | C19 | 1.343243 |
| F4 | C19 | 1.335693 |
| O5 | C10 | 1.409117 |
| O5 | H35 | 0.969317 |
| O6 | C22 | 1.366191 |
| O6 | C18 | 1.357858 |
| N7 | C12 | 1.444558 |
| N7 | C20 | 1.337288 |
| N7 | N8 | 1.337258 |
| N8 | C21 | 1.313256 |
| N9 | C21 | 1.344426 |
| N9 | C20 | 1.310411 |
| C10 | C12 | 1.547561 |
| C10 | C11 | 1.542781 |
| C10 | C13 | 1.532512 |
| C11 | C14 | 1.408900 |
| C11 | C15 | 1.397652 |
| C12 | H29 | 1.091897 |
| C12 | H28 | 1.085164 |
| C13 | H31 | 1.090545 |
| C13 | H32 | 1.088699 |
| C13 | H30 | 1.084281 |
| C14 | C19 | 1.510746 |
| C14 | C16 | 1.394642 |
| C15 | C17 | 1.379701 |
| C15 | H33 | 1.077670 |
| C16 | C18 | 1.383783 |
| C16 | H34 | 1.079809 |
| C17 | C18 | 1.381720 |
| C17 | H36 | 1.082046 |
| C20 | H37 | 1.079198 |
| C21 | H38 | 1.078541 |
| C22 | C24 | 1.388702 |
| C22 | C23 | 1.385388 |
| C23 | C25 | 1.385908 |
| C23 | H39 | 1.081788 |
| C24 | C26 | 1.384432 |
| C24 | H40 | 1.082490 |
| C25 | C27 | 1.385142 |
| C25 | H41 | 1.081048 |
| C26 | C27 | 1.386898 |
| C26 | H42 | 1.081074 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1769.52131362 | Eh |
| Nuclear Repulsion | 2604.82622818 | Eh |
| Electronic Energy | -4374.34754180 | Eh |
| One Electron Energy | -7605.89643386 | Eh |
| Two Electron Energy | 3231.54889205 | Eh |
| Potential Energy | -3533.31228024 | Eh |
| Kinetic Energy | 1763.79096662 | Eh |
| Virial Ratio | 2.00324888 | |
| Dispersion correction | -0.022233469 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.42938 | -14.07145 | -0.64207 |
| y | 21.63084 | -21.39964 | 0.23120 |
| z | 5.42708 | -5.57108 | -0.14400 |
| μ [Debye] | 1.77279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1769.52131362 | Eh |
| Final Single Point Energy | -1769.54354709 | |
| Nuclear Repulsion | 2604.82622818 | Eh |
| Dispersion correction | -0.022233469 | Eh |
Report data
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