GENERAL INFO
| Title: | Flumethrin_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460050 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C28H22Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.740184 |
| Cl2 | C26 | 1.725386 |
| F3 | C29 | 1.329036 |
| O4 | C14 | 1.352225 |
| O4 | C16 | 1.414957 |
| O5 | C14 | 1.197815 |
| O6 | C27 | 1.357098 |
| O6 | C30 | 1.369715 |
| N7 | C21 | 1.148235 |
| C8 | C9 | 1.503071 |
| C8 | C12 | 1.509830 |
| C8 | C10 | 1.512532 |
| C8 | C11 | 1.510561 |
| C9 | C13 | 1.465770 |
| C9 | C10 | 1.519060 |
| C9 | H36 | 1.082702 |
| C10 | H37 | 1.084113 |
| C10 | C14 | 1.478223 |
| C11 | H40 | 1.091094 |
| C11 | H38 | 1.090871 |
| C11 | H39 | 1.089511 |
| C12 | H41 | 1.087175 |
| C12 | H43 | 1.090997 |
| C12 | H42 | 1.091496 |
| C13 | C15 | 1.335005 |
| C13 | H44 | 1.083074 |
| C15 | C17 | 1.469564 |
| C16 | H45 | 1.095715 |
| C16 | C18 | 1.514786 |
| C16 | C21 | 1.464194 |
| C17 | C20 | 1.395126 |
| C17 | C19 | 1.393919 |
| C18 | C25 | 1.386570 |
| C18 | C24 | 1.385864 |
| C19 | C22 | 1.383934 |
| C19 | H46 | 1.080869 |
| C20 | H47 | 1.081820 |
| C20 | C23 | 1.383100 |
| C22 | C26 | 1.385467 |
| C22 | H49 | 1.081164 |
| C23 | H50 | 1.081155 |
| C23 | C26 | 1.386256 |
| C24 | C27 | 1.384555 |
| C24 | H48 | 1.083458 |
| C25 | C28 | 1.384975 |
| C25 | H51 | 1.082525 |
| C27 | C29 | 1.387701 |
| C28 | C29 | 1.381208 |
| C28 | H52 | 1.081447 |
| C30 | C32 | 1.388608 |
| C30 | C31 | 1.390255 |
| C31 | H53 | 1.081794 |
| C31 | C33 | 1.387996 |
| C32 | C34 | 1.384180 |
| C32 | H54 | 1.081973 |
| C33 | H55 | 1.082687 |
| C33 | C35 | 1.385620 |
| C34 | C35 | 1.387436 |
| C34 | H56 | 1.082080 |
| C35 | H57 | 1.081538 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97751369 | Eh |
| Nuclear Repulsion | 4095.63401098 | Eh |
| Electronic Energy | -6476.61152466 | Eh |
| One Electron Energy | -11409.93406152 | Eh |
| Two Electron Energy | 4933.32253686 | Eh |
| Potential Energy | -4754.54937085 | Eh |
| Kinetic Energy | 2373.57185716 | Eh |
| Virial Ratio | 2.00312005 | |
| Dispersion correction | -0.040777767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.83368 | 7.27219 | 0.43851 |
| y | 25.88904 | -25.04434 | 0.84470 |
| z | -16.99367 | 15.67468 | -1.31899 |
| μ [Debye] | 4.13427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97751369 | Eh |
| Final Single Point Energy | -2381.01829145 | |
| Nuclear Repulsion | 4095.63401098 | Eh |
| Dispersion correction | -0.040777767 | Eh |
Report data
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