GENERAL INFO
| Title: | Flumethrin_CONF37_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460041 |
| 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 | 1.742275 |
| Cl2 | C26 | 1.725149 |
| F3 | C29 | 1.330530 |
| O4 | C16 | 1.417868 |
| O4 | C14 | 1.345185 |
| O5 | C14 | 1.197679 |
| O6 | C30 | 1.372837 |
| O6 | C27 | 1.351184 |
| N7 | C21 | 1.148690 |
| C8 | C9 | 1.504826 |
| C8 | C11 | 1.510878 |
| C8 | C10 | 1.514280 |
| C8 | C12 | 1.510325 |
| C9 | C13 | 1.465602 |
| C9 | H36 | 1.083085 |
| C9 | C10 | 1.517034 |
| C10 | C14 | 1.479806 |
| C10 | H37 | 1.084436 |
| C11 | H38 | 1.089501 |
| C11 | H40 | 1.090869 |
| C11 | H39 | 1.091357 |
| C12 | H41 | 1.090884 |
| C12 | H42 | 1.086539 |
| C12 | H43 | 1.091426 |
| C13 | H44 | 1.084236 |
| C13 | C15 | 1.333332 |
| C15 | C17 | 1.470335 |
| C16 | C18 | 1.505896 |
| C16 | H45 | 1.094357 |
| C16 | C21 | 1.468972 |
| C17 | C19 | 1.393665 |
| C17 | C20 | 1.394441 |
| C18 | C24 | 1.390405 |
| C18 | C25 | 1.382895 |
| C19 | C22 | 1.383489 |
| C19 | H46 | 1.081549 |
| C20 | C23 | 1.383689 |
| C20 | H47 | 1.082158 |
| C22 | C26 | 1.386316 |
| C22 | H49 | 1.080998 |
| C23 | H50 | 1.081022 |
| C23 | C26 | 1.385188 |
| C24 | H48 | 1.082456 |
| C24 | C27 | 1.382589 |
| C25 | C28 | 1.389720 |
| C25 | H51 | 1.082128 |
| C27 | C29 | 1.394854 |
| C28 | C29 | 1.376040 |
| C28 | H52 | 1.081468 |
| C30 | C31 | 1.384286 |
| C30 | C32 | 1.388935 |
| C31 | H53 | 1.081930 |
| C31 | C33 | 1.388072 |
| C32 | C34 | 1.385729 |
| C32 | H54 | 1.082826 |
| C33 | H55 | 1.081852 |
| C33 | C35 | 1.386269 |
| C34 | H56 | 1.081921 |
| C34 | C35 | 1.388508 |
| C35 | H57 | 1.081568 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98115851 | Eh |
| Nuclear Repulsion | 3867.69410317 | Eh |
| Electronic Energy | -6248.67526167 | Eh |
| One Electron Energy | -10953.87421997 | Eh |
| Two Electron Energy | 4705.19895830 | Eh |
| Potential Energy | -4754.53998757 | Eh |
| Kinetic Energy | 2373.55882907 | Eh |
| Virial Ratio | 2.00312709 | |
| Dispersion correction | -0.033938289 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.04610 | 11.28339 | 1.23729 |
| y | 16.11153 | -16.14808 | -0.03655 |
| z | 21.66211 | -21.54961 | 0.11250 |
| μ [Debye] | 3.15928 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98115851 | Eh |
| Final Single Point Energy | -2381.0150968 | |
| Nuclear Repulsion | 3867.69410317 | Eh |
| Dispersion correction | -0.033938289 | Eh |
Report data
This HTML file
