GENERAL INFO
| Title: | Flumethrin_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460028 |
| 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 | 1.741855 |
| Cl2 | C26 | 1.725470 |
| F3 | C29 | 1.329610 |
| O4 | C16 | 1.426848 |
| O4 | C14 | 1.347296 |
| O5 | C14 | 1.199470 |
| O6 | C27 | 1.355553 |
| O6 | C30 | 1.369150 |
| N7 | C21 | 1.148397 |
| C8 | C9 | 1.498878 |
| C8 | C10 | 1.509677 |
| C8 | C12 | 1.510593 |
| C8 | C11 | 1.512022 |
| C9 | C13 | 1.464664 |
| C9 | H36 | 1.083326 |
| C9 | C10 | 1.529158 |
| C10 | H37 | 1.084060 |
| C10 | C14 | 1.475857 |
| C11 | H39 | 1.091111 |
| C11 | H40 | 1.090735 |
| C11 | H38 | 1.089667 |
| C12 | H43 | 1.091027 |
| C12 | H41 | 1.091080 |
| C12 | H42 | 1.085787 |
| C13 | H44 | 1.084372 |
| C13 | C15 | 1.334411 |
| C15 | C17 | 1.469909 |
| C16 | C21 | 1.462384 |
| C16 | C18 | 1.508579 |
| C16 | H45 | 1.093871 |
| C17 | C20 | 1.393480 |
| C17 | C19 | 1.394097 |
| C18 | C25 | 1.388914 |
| C18 | C24 | 1.389817 |
| C19 | C22 | 1.383181 |
| C19 | H46 | 1.081872 |
| C20 | H47 | 1.082174 |
| C20 | C23 | 1.384307 |
| C22 | C26 | 1.386636 |
| C22 | H49 | 1.080943 |
| C23 | C26 | 1.385246 |
| C23 | H50 | 1.081041 |
| C24 | C27 | 1.386169 |
| C24 | H48 | 1.083173 |
| C25 | C28 | 1.384788 |
| C25 | H51 | 1.082332 |
| C27 | C29 | 1.389081 |
| C28 | C29 | 1.380379 |
| C28 | H52 | 1.081513 |
| C30 | C32 | 1.388019 |
| C30 | C31 | 1.387392 |
| C31 | C33 | 1.385583 |
| C31 | H53 | 1.081952 |
| C32 | H54 | 1.081474 |
| C32 | C34 | 1.386743 |
| C33 | H55 | 1.081953 |
| C33 | C35 | 1.387605 |
| C34 | H56 | 1.082393 |
| C34 | C35 | 1.386035 |
| C35 | H57 | 1.081364 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98027246 | Eh |
| Nuclear Repulsion | 4045.78667290 | Eh |
| Electronic Energy | -6426.76694535 | Eh |
| One Electron Energy | -11310.20573108 | Eh |
| Two Electron Energy | 4883.43878573 | Eh |
| Potential Energy | -4754.54141904 | Eh |
| Kinetic Energy | 2373.56114658 | Eh |
| Virial Ratio | 2.00312574 | |
| Dispersion correction | -0.037294481 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.27858 | 8.46121 | 1.18263 |
| y | 25.89133 | -25.03940 | 0.85193 |
| z | -15.24138 | 14.90908 | -0.33231 |
| μ [Debye] | 3.79982 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98027246 | Eh |
| Final Single Point Energy | -2381.01756694 | |
| Nuclear Repulsion | 4045.7866729 | Eh |
| Dispersion correction | -0.037294481 | Eh |
Report data
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