GENERAL INFO
| Title: | Flumethrin_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419143 |
| 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 | 1.737971 |
| Cl2 | C26 | 1.725920 |
| F3 | C29 | 1.330451 |
| O4 | C14 | 1.349321 |
| O4 | C16 | 1.412883 |
| O5 | C14 | 1.198757 |
| O6 | C30 | 1.367651 |
| O6 | C27 | 1.351827 |
| N7 | C21 | 1.148821 |
| C8 | C12 | 1.509366 |
| C8 | C10 | 1.511566 |
| C8 | C11 | 1.511130 |
| C8 | C9 | 1.490269 |
| C9 | C13 | 1.477424 |
| C9 | H36 | 1.087596 |
| C9 | C10 | 1.522417 |
| C10 | H37 | 1.083770 |
| C10 | C14 | 1.473302 |
| C11 | H39 | 1.090732 |
| C11 | H38 | 1.091738 |
| C11 | H40 | 1.090494 |
| C12 | H41 | 1.091240 |
| C12 | H43 | 1.090884 |
| C12 | H42 | 1.086306 |
| C13 | H44 | 1.084810 |
| C13 | C15 | 1.333242 |
| C15 | C17 | 1.469008 |
| C16 | H45 | 1.094898 |
| C16 | C21 | 1.471429 |
| C16 | C18 | 1.508092 |
| C17 | C19 | 1.393856 |
| C17 | C20 | 1.393557 |
| C18 | C24 | 1.390784 |
| C18 | C25 | 1.383388 |
| C19 | C22 | 1.384152 |
| C19 | H46 | 1.082120 |
| C20 | H47 | 1.081741 |
| C20 | C23 | 1.382953 |
| C22 | H49 | 1.081045 |
| C22 | C26 | 1.385524 |
| C23 | H50 | 1.081300 |
| C23 | C26 | 1.386075 |
| C24 | H48 | 1.083115 |
| C24 | C27 | 1.383673 |
| C25 | C28 | 1.388385 |
| C25 | H51 | 1.082169 |
| C27 | C29 | 1.394563 |
| C28 | H52 | 1.081440 |
| C28 | C29 | 1.376273 |
| C30 | C32 | 1.389446 |
| C30 | C31 | 1.387338 |
| C31 | C33 | 1.386174 |
| C31 | H53 | 1.081934 |
| C32 | H54 | 1.082312 |
| C32 | C34 | 1.386694 |
| C33 | H55 | 1.082384 |
| C33 | C35 | 1.387540 |
| C34 | H56 | 1.081703 |
| C34 | C35 | 1.386973 |
| C35 | H57 | 1.081747 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97969903 | Eh |
| Nuclear Repulsion | 3958.93963699 | Eh |
| Electronic Energy | -6339.91933602 | Eh |
| One Electron Energy | -11137.27045359 | Eh |
| Two Electron Energy | 4797.35111757 | Eh |
| Potential Energy | -4754.54555475 | Eh |
| Kinetic Energy | 2373.56585572 | Eh |
| Virial Ratio | 2.00312350 | |
| Dispersion correction | -0.034805107 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.93316 | 5.17424 | 0.24108 |
| y | 26.49607 | -25.64769 | 0.84838 |
| z | -7.42817 | 6.02350 | -1.40467 |
| μ [Debye] | 4.21583 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97969903 | Eh |
| Final Single Point Energy | -2381.01450414 | |
| Nuclear Repulsion | 3958.93963699 | Eh |
| Dispersion correction | -0.034805107 | Eh |
Report data
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