GENERAL INFO
| Title: | Flumethrin_CONF15_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419149 |
| 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 | 1.740966 |
| Cl2 | C26 | 1.725079 |
| F3 | C29 | 1.329629 |
| O4 | C14 | 1.346577 |
| O4 | C16 | 1.426266 |
| O5 | C14 | 1.199630 |
| O6 | C30 | 1.368865 |
| O6 | C27 | 1.352611 |
| N7 | C21 | 1.148318 |
| C8 | C10 | 1.511206 |
| C8 | C12 | 1.509965 |
| C8 | C11 | 1.511479 |
| C8 | C9 | 1.500352 |
| C9 | C13 | 1.465204 |
| C9 | H36 | 1.082958 |
| C9 | C10 | 1.523877 |
| C10 | H37 | 1.084142 |
| C10 | C14 | 1.477109 |
| C11 | H39 | 1.091019 |
| C11 | H40 | 1.090712 |
| C11 | H38 | 1.089525 |
| C12 | H42 | 1.091130 |
| C12 | H43 | 1.091030 |
| C12 | H41 | 1.086323 |
| C13 | C15 | 1.334249 |
| C13 | H44 | 1.084284 |
| C15 | C17 | 1.470289 |
| C16 | H45 | 1.094079 |
| C16 | C21 | 1.462540 |
| C16 | C18 | 1.508605 |
| C17 | C20 | 1.393784 |
| C17 | C19 | 1.394264 |
| C18 | C25 | 1.386178 |
| C18 | C24 | 1.391043 |
| C19 | C22 | 1.383132 |
| C19 | H46 | 1.081751 |
| C20 | C23 | 1.384338 |
| C20 | H47 | 1.082243 |
| C22 | H49 | 1.080969 |
| C22 | C26 | 1.386316 |
| C23 | H50 | 1.081067 |
| C23 | C26 | 1.385371 |
| C24 | H48 | 1.083643 |
| C24 | C27 | 1.384437 |
| C25 | C28 | 1.386986 |
| C25 | H51 | 1.081913 |
| C27 | C29 | 1.391226 |
| C28 | C29 | 1.377751 |
| C28 | H52 | 1.081490 |
| C30 | C31 | 1.386892 |
| C30 | C32 | 1.388943 |
| C31 | H53 | 1.081771 |
| C31 | C33 | 1.385665 |
| C32 | H54 | 1.082530 |
| C32 | C34 | 1.387478 |
| C33 | H55 | 1.081857 |
| C33 | C35 | 1.386935 |
| C34 | H56 | 1.082021 |
| C34 | C35 | 1.386717 |
| C35 | H57 | 1.081370 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98216669 | Eh |
| Nuclear Repulsion | 3984.79156653 | Eh |
| Electronic Energy | -6365.77373322 | Eh |
| One Electron Energy | -11188.11811898 | Eh |
| Two Electron Energy | 4822.34438576 | Eh |
| Potential Energy | -4754.54545021 | Eh |
| Kinetic Energy | 2373.56328352 | Eh |
| Virial Ratio | 2.00312563 | |
| Dispersion correction | -0.035451262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.12447 | 8.30320 | 1.17873 |
| y | 25.57734 | -24.87077 | 0.70657 |
| z | -14.22035 | 13.89159 | -0.32877 |
| μ [Debye] | 3.59171 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98216669 | Eh |
| Final Single Point Energy | -2381.01761795 | |
| Nuclear Repulsion | 3984.79156653 | Eh |
| Dispersion correction | -0.035451262 | Eh |
Report data
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