GENERAL INFO
| Title: | Flumethrin_CONF9_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419125 |
| 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 | 1.737828 |
| Cl2 | C26 | 1.725028 |
| F3 | C29 | 1.331459 |
| O4 | C16 | 1.415588 |
| O4 | C14 | 1.349637 |
| O5 | C14 | 1.197043 |
| O6 | C27 | 1.349536 |
| O6 | C30 | 1.370390 |
| N7 | C21 | 1.148296 |
| C8 | C10 | 1.513540 |
| C8 | C12 | 1.509444 |
| C8 | C9 | 1.501354 |
| C8 | C11 | 1.509749 |
| C9 | C13 | 1.466119 |
| C9 | H36 | 1.082590 |
| C9 | C10 | 1.515631 |
| C10 | H37 | 1.084755 |
| C10 | C14 | 1.479638 |
| C11 | H39 | 1.090923 |
| C11 | H38 | 1.089396 |
| C11 | H40 | 1.090912 |
| C12 | H43 | 1.090835 |
| C12 | H41 | 1.087863 |
| C12 | H42 | 1.091505 |
| C13 | C15 | 1.334675 |
| C13 | H44 | 1.084444 |
| C15 | C17 | 1.468898 |
| C16 | H45 | 1.095447 |
| C16 | C21 | 1.465430 |
| C16 | C18 | 1.512194 |
| C17 | C20 | 1.393656 |
| C17 | C19 | 1.394930 |
| C18 | C24 | 1.391491 |
| C18 | C25 | 1.382904 |
| C19 | H46 | 1.081875 |
| C19 | C22 | 1.383476 |
| C20 | C23 | 1.384052 |
| C20 | H47 | 1.081390 |
| C22 | H49 | 1.081137 |
| C22 | C26 | 1.385955 |
| C23 | H50 | 1.081153 |
| C23 | C26 | 1.386234 |
| C24 | C27 | 1.386313 |
| C24 | H48 | 1.083175 |
| C25 | C28 | 1.387470 |
| C25 | H51 | 1.081996 |
| C27 | C29 | 1.395186 |
| C28 | C29 | 1.375517 |
| C28 | H52 | 1.081452 |
| C30 | C31 | 1.388288 |
| C30 | C32 | 1.385929 |
| C31 | C33 | 1.386258 |
| C31 | H53 | 1.082755 |
| C32 | H54 | 1.082029 |
| C32 | C34 | 1.386604 |
| C33 | H55 | 1.081867 |
| C33 | C35 | 1.387297 |
| C34 | C35 | 1.385934 |
| C34 | H56 | 1.082024 |
| C35 | H57 | 1.081272 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97962396 | Eh |
| Nuclear Repulsion | 4004.48364863 | Eh |
| Electronic Energy | -6385.46327259 | Eh |
| One Electron Energy | -11227.96239669 | Eh |
| Two Electron Energy | 4842.49912410 | Eh |
| Potential Energy | -4754.55030315 | Eh |
| Kinetic Energy | 2373.57067919 | Eh |
| Virial Ratio | 2.00312143 | |
| Dispersion correction | -0.036396748 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.66790 | 9.32677 | 0.65887 |
| y | 25.86009 | -24.76787 | 1.09222 |
| z | 0.56008 | -1.15479 | -0.59471 |
| μ [Debye] | 3.57729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97962396 | Eh |
| Final Single Point Energy | -2381.0160207 | |
| Nuclear Repulsion | 4004.48364863 | Eh |
| Dispersion correction | -0.036396748 | Eh |
Report data
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