GENERAL INFO
| Title: | Flumethrin_CONF10_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412337 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.739422 |
| Cl2 | C26 | 1.725659 |
| F3 | C29 | 1.329834 |
| O4 | C16 | 1.413967 |
| O4 | C14 | 1.354492 |
| O5 | C14 | 1.197004 |
| O6 | C27 | 1.358205 |
| O6 | C30 | 1.369443 |
| N7 | C21 | 1.148402 |
| C8 | C12 | 1.508111 |
| C8 | C10 | 1.516970 |
| C8 | C11 | 1.509790 |
| C8 | C9 | 1.499066 |
| C9 | H36 | 1.085477 |
| C9 | C13 | 1.471789 |
| C9 | C10 | 1.513906 |
| C10 | C14 | 1.474360 |
| C10 | H37 | 1.084779 |
| C11 | H38 | 1.090926 |
| C11 | H40 | 1.091012 |
| C11 | H39 | 1.089489 |
| C12 | H41 | 1.091046 |
| C12 | H42 | 1.086698 |
| C12 | H43 | 1.091461 |
| C13 | H44 | 1.084388 |
| C13 | C15 | 1.332059 |
| C15 | C17 | 1.468592 |
| C16 | H45 | 1.094439 |
| C16 | C21 | 1.467955 |
| C16 | C18 | 1.516171 |
| C17 | C20 | 1.393781 |
| C17 | C19 | 1.395116 |
| C18 | C24 | 1.387635 |
| C18 | C25 | 1.387658 |
| C19 | H46 | 1.081734 |
| C19 | C22 | 1.383724 |
| C20 | C23 | 1.383964 |
| C20 | H47 | 1.081735 |
| C22 | H49 | 1.081278 |
| C22 | C26 | 1.385664 |
| C23 | H50 | 1.081084 |
| C23 | C26 | 1.386247 |
| C24 | C27 | 1.384180 |
| C24 | H48 | 1.083125 |
| C25 | C28 | 1.386165 |
| C25 | H51 | 1.081946 |
| C27 | C29 | 1.387807 |
| C28 | C29 | 1.380055 |
| C28 | H52 | 1.081679 |
| C30 | C31 | 1.389136 |
| C30 | C32 | 1.389467 |
| C31 | H53 | 1.082088 |
| C31 | C33 | 1.388199 |
| C32 | C34 | 1.385123 |
| C32 | H54 | 1.082200 |
| C33 | H55 | 1.081746 |
| C33 | C35 | 1.384762 |
| C34 | H56 | 1.082355 |
| C34 | C35 | 1.388381 |
| C35 | H57 | 1.081391 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98096468 | Eh |
| Nuclear Repulsion | 3972.75085461 | Eh |
| Electronic Energy | -6353.73181929 | Eh |
| One Electron Energy | -11164.48164691 | Eh |
| Two Electron Energy | 4810.74982762 | Eh |
| Potential Energy | -4754.54035033 | Eh |
| Kinetic Energy | 2373.55938566 | Eh |
| Virial Ratio | 2.00312677 | |
| Dispersion correction | -0.036998121 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.31264 | 9.11240 | 0.79976 |
| y | 20.71000 | -20.22530 | 0.48470 |
| z | 1.30905 | -2.26512 | -0.95607 |
| μ [Debye] | 3.39939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98096468 | Eh |
| Final Single Point Energy | -2381.0179628 | |
| Nuclear Repulsion | 3972.75085461 | Eh |
| Dispersion correction | -0.036998121 | Eh |
Report data
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