GENERAL INFO
| Title: | Flumethrin_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412327 |
| 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 | 1.741519 |
| Cl2 | C26 | 1.724594 |
| F3 | C29 | 1.329683 |
| O4 | C16 | 1.425302 |
| O4 | C14 | 1.346466 |
| O5 | C14 | 1.199927 |
| O6 | C30 | 1.370026 |
| O6 | C27 | 1.353568 |
| N7 | C21 | 1.148690 |
| C8 | C10 | 1.512887 |
| C8 | C12 | 1.510918 |
| C8 | C11 | 1.511980 |
| C8 | C9 | 1.499689 |
| C9 | C13 | 1.465434 |
| C9 | H36 | 1.083096 |
| C9 | C10 | 1.525522 |
| C10 | C14 | 1.476288 |
| C10 | H37 | 1.083995 |
| C11 | H39 | 1.090964 |
| C11 | H38 | 1.089297 |
| C11 | H40 | 1.090708 |
| C12 | H43 | 1.090997 |
| C12 | H41 | 1.086089 |
| C12 | H42 | 1.091144 |
| C13 | H44 | 1.084030 |
| C13 | C15 | 1.333593 |
| C15 | C17 | 1.470495 |
| C16 | C21 | 1.463521 |
| C16 | H45 | 1.094150 |
| C16 | C18 | 1.509134 |
| C17 | C20 | 1.395525 |
| C17 | C19 | 1.393929 |
| C18 | C25 | 1.386231 |
| C18 | C24 | 1.391818 |
| C19 | C22 | 1.383442 |
| C19 | H46 | 1.081449 |
| C20 | C23 | 1.383787 |
| C20 | H47 | 1.082266 |
| C22 | C26 | 1.386274 |
| C22 | H49 | 1.081029 |
| C23 | H50 | 1.081076 |
| C23 | C26 | 1.385556 |
| C24 | H48 | 1.084154 |
| C24 | C27 | 1.384748 |
| C25 | C28 | 1.387052 |
| C25 | H51 | 1.081824 |
| C27 | C29 | 1.391990 |
| C28 | C29 | 1.377685 |
| C28 | H52 | 1.081512 |
| C30 | C32 | 1.386563 |
| C30 | C31 | 1.388284 |
| C31 | H53 | 1.082442 |
| C31 | C33 | 1.386330 |
| C32 | H54 | 1.082031 |
| C32 | C34 | 1.386088 |
| C33 | H55 | 1.081450 |
| C33 | C35 | 1.386736 |
| C34 | H56 | 1.081924 |
| C34 | C35 | 1.386947 |
| C35 | H57 | 1.081667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98255082 | Eh |
| Nuclear Repulsion | 3932.99861016 | Eh |
| Electronic Energy | -6313.98116098 | Eh |
| One Electron Energy | -11084.54561848 | Eh |
| Two Electron Energy | 4770.56445750 | Eh |
| Potential Energy | -4754.52884169 | Eh |
| Kinetic Energy | 2373.54629087 | Eh |
| Virial Ratio | 2.00313297 | |
| Dispersion correction | -0.034005783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.81233 | 8.01446 | 1.20213 |
| y | 25.21773 | -24.53500 | 0.68273 |
| z | -7.87925 | 7.83336 | -0.04588 |
| μ [Debye] | 3.51591 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98255082 | Eh |
| Final Single Point Energy | -2381.01655661 | |
| Nuclear Repulsion | 3932.99861016 | Eh |
| Dispersion correction | -0.034005783 | Eh |
Report data
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