GENERAL INFO
| Title: | Flumethrin_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419153 |
| 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 | 1.739226 |
| Cl2 | C26 | 1.726444 |
| F3 | C29 | 1.330077 |
| O4 | C14 | 1.349563 |
| O4 | C16 | 1.417744 |
| O5 | C14 | 1.198294 |
| O6 | C27 | 1.358130 |
| O6 | C30 | 1.368525 |
| N7 | C21 | 1.148381 |
| C8 | C9 | 1.498975 |
| C8 | C10 | 1.513193 |
| C8 | C12 | 1.510439 |
| C8 | C11 | 1.511322 |
| C9 | C13 | 1.465548 |
| C9 | H36 | 1.082500 |
| C9 | C10 | 1.524894 |
| C10 | C14 | 1.476187 |
| C10 | H37 | 1.084076 |
| C11 | H38 | 1.089477 |
| C11 | H39 | 1.091159 |
| C11 | H40 | 1.090749 |
| C12 | H42 | 1.091015 |
| C12 | H43 | 1.086393 |
| C12 | H41 | 1.091286 |
| C13 | C15 | 1.334648 |
| C13 | H44 | 1.083814 |
| C15 | C17 | 1.469800 |
| C16 | H45 | 1.094945 |
| C16 | C18 | 1.510371 |
| C16 | C21 | 1.464282 |
| C17 | C19 | 1.393414 |
| C17 | C20 | 1.394996 |
| C18 | C24 | 1.391467 |
| C18 | C25 | 1.384138 |
| C19 | H46 | 1.081249 |
| C19 | C22 | 1.383596 |
| C20 | H47 | 1.082120 |
| C20 | C23 | 1.383245 |
| C22 | H49 | 1.081046 |
| C22 | C26 | 1.385265 |
| C23 | H50 | 1.080945 |
| C23 | C26 | 1.385836 |
| C24 | C27 | 1.381753 |
| C24 | H48 | 1.082883 |
| C25 | C28 | 1.387136 |
| C25 | H51 | 1.082033 |
| C27 | C29 | 1.392873 |
| C28 | C29 | 1.377405 |
| C28 | H52 | 1.081344 |
| C30 | C32 | 1.387862 |
| C30 | C31 | 1.388258 |
| C31 | C33 | 1.387139 |
| C31 | H53 | 1.082263 |
| C32 | C34 | 1.385853 |
| C32 | H54 | 1.081949 |
| C33 | C35 | 1.386045 |
| C33 | H55 | 1.081678 |
| C34 | H56 | 1.082109 |
| C34 | C35 | 1.388174 |
| C35 | H57 | 1.081393 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98110061 | Eh |
| Nuclear Repulsion | 4029.41978065 | Eh |
| Electronic Energy | -6410.40088126 | Eh |
| One Electron Energy | -11277.76095993 | Eh |
| Two Electron Energy | 4867.36007867 | Eh |
| Potential Energy | -4754.55023890 | Eh |
| Kinetic Energy | 2373.56913829 | Eh |
| Virial Ratio | 2.00312271 | |
| Dispersion correction | -0.037275438 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.63952 | 7.26653 | 0.62701 |
| y | 23.67032 | -23.00151 | 0.66880 |
| z | -7.82532 | 6.67262 | -1.15270 |
| μ [Debye] | 3.74358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98110061 | Eh |
| Final Single Point Energy | -2381.01837605 | |
| Nuclear Repulsion | 4029.41978065 | Eh |
| Dispersion correction | -0.037275438 | Eh |
Report data
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