GENERAL INFO
| Title: | Flumethrin_CONF95_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460056 |
| 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 | 1.736390 |
| Cl2 | C26 | 1.725215 |
| F3 | C29 | 1.330365 |
| O4 | C14 | 1.345545 |
| O4 | C16 | 1.422569 |
| O5 | C14 | 1.201757 |
| O6 | C30 | 1.369792 |
| O6 | C27 | 1.352175 |
| N7 | C21 | 1.148574 |
| C8 | C12 | 1.508808 |
| C8 | C9 | 1.490786 |
| C8 | C10 | 1.520868 |
| C8 | C11 | 1.510836 |
| C9 | C13 | 1.478151 |
| C9 | H36 | 1.087903 |
| C9 | C10 | 1.511762 |
| C10 | C14 | 1.473920 |
| C10 | H37 | 1.083502 |
| C11 | H39 | 1.090702 |
| C11 | H40 | 1.090630 |
| C11 | H38 | 1.091861 |
| C12 | H41 | 1.091558 |
| C12 | H42 | 1.086638 |
| C12 | H43 | 1.091305 |
| C13 | H44 | 1.084860 |
| C13 | C15 | 1.332622 |
| C15 | C17 | 1.470454 |
| C16 | C18 | 1.507308 |
| C16 | C21 | 1.464643 |
| C16 | H45 | 1.094198 |
| C17 | C19 | 1.393650 |
| C17 | C20 | 1.394565 |
| C18 | C24 | 1.390903 |
| C18 | C25 | 1.386344 |
| C19 | H46 | 1.081288 |
| C19 | C22 | 1.383337 |
| C20 | C23 | 1.383589 |
| C20 | H47 | 1.082131 |
| C22 | C26 | 1.385892 |
| C22 | H49 | 1.080976 |
| C23 | C26 | 1.385800 |
| C23 | H50 | 1.081033 |
| C24 | C27 | 1.385394 |
| C24 | H48 | 1.083688 |
| C25 | H51 | 1.081237 |
| C25 | C28 | 1.386877 |
| C27 | C29 | 1.393352 |
| C28 | C29 | 1.377401 |
| C28 | H52 | 1.081472 |
| C30 | C32 | 1.386266 |
| C30 | C31 | 1.388704 |
| C31 | H53 | 1.082311 |
| C31 | C33 | 1.386127 |
| C32 | H54 | 1.081838 |
| C32 | C34 | 1.386283 |
| C33 | H55 | 1.081704 |
| C33 | C35 | 1.387026 |
| C34 | H56 | 1.081875 |
| C34 | C35 | 1.386633 |
| C35 | H57 | 1.081372 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98360466 | Eh |
| Nuclear Repulsion | 3679.05530207 | Eh |
| Electronic Energy | -6060.03890673 | Eh |
| One Electron Energy | -10577.59667870 | Eh |
| Two Electron Energy | 4517.55777197 | Eh |
| Potential Energy | -4754.54384663 | Eh |
| Kinetic Energy | 2373.56024196 | Eh |
| Virial Ratio | 2.00312752 | |
| Dispersion correction | -0.029669967 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.69476 | 13.80535 | 0.11059 |
| y | 1.21660 | -0.21658 | 1.00002 |
| z | -17.85842 | 16.88596 | -0.97247 |
| μ [Debye] | 3.55666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98360466 | Eh |
| Final Single Point Energy | -2381.01327463 | |
| Nuclear Repulsion | 3679.05530207 | Eh |
| Dispersion correction | -0.029669967 | Eh |
Report data
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