GENERAL INFO
| Title: | Flumethrin_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419145 |
| 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 | 1.739021 |
| Cl2 | C26 | 1.724424 |
| F3 | C29 | 1.331637 |
| O4 | C14 | 1.353047 |
| O4 | C16 | 1.411257 |
| O5 | C14 | 1.196786 |
| O6 | C27 | 1.351299 |
| O6 | C30 | 1.369952 |
| N7 | C21 | 1.148608 |
| C8 | C10 | 1.524177 |
| C8 | C12 | 1.508302 |
| C8 | C11 | 1.509120 |
| C8 | C9 | 1.495997 |
| C9 | C13 | 1.477016 |
| C9 | H36 | 1.086583 |
| C9 | C10 | 1.505483 |
| C10 | H37 | 1.084825 |
| C10 | C14 | 1.476980 |
| C11 | H39 | 1.090828 |
| C11 | H38 | 1.089725 |
| C11 | H40 | 1.090815 |
| C12 | H43 | 1.091140 |
| C12 | H41 | 1.090903 |
| C12 | H42 | 1.087046 |
| C13 | C15 | 1.331423 |
| C13 | H44 | 1.084084 |
| C15 | C17 | 1.467994 |
| C16 | H45 | 1.095931 |
| C16 | C18 | 1.517304 |
| C16 | C21 | 1.466691 |
| C17 | C20 | 1.395129 |
| C17 | C19 | 1.393750 |
| C18 | C24 | 1.389071 |
| C18 | C25 | 1.386487 |
| C19 | C22 | 1.384004 |
| C19 | H46 | 1.081510 |
| C20 | C23 | 1.383276 |
| C20 | H47 | 1.081960 |
| C22 | H49 | 1.081055 |
| C22 | C26 | 1.385819 |
| C23 | H50 | 1.081156 |
| C23 | C26 | 1.386596 |
| C24 | C27 | 1.387555 |
| C24 | H48 | 1.080922 |
| C25 | C28 | 1.386508 |
| C25 | H51 | 1.082406 |
| C27 | C29 | 1.391774 |
| C28 | C29 | 1.376638 |
| C28 | H52 | 1.081546 |
| C30 | C31 | 1.389445 |
| C30 | C32 | 1.385064 |
| C31 | C33 | 1.385903 |
| C31 | H53 | 1.082850 |
| C32 | H54 | 1.082042 |
| C32 | C34 | 1.387801 |
| C33 | H55 | 1.082146 |
| C33 | C35 | 1.388521 |
| C34 | H56 | 1.082028 |
| C34 | C35 | 1.385934 |
| C35 | H57 | 1.081868 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.97947354 | Eh |
| Nuclear Repulsion | 3943.98670903 | Eh |
| Electronic Energy | -6324.96618257 | Eh |
| One Electron Energy | -11106.30655273 | Eh |
| Two Electron Energy | 4781.34037017 | Eh |
| Potential Energy | -4754.53993073 | Eh |
| Kinetic Energy | 2373.56045719 | Eh |
| Virial Ratio | 2.00312569 | |
| Dispersion correction | -0.036827882 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.87380 | 8.09394 | 1.22013 |
| y | 19.51100 | -19.39779 | 0.11321 |
| z | -4.28068 | 3.76243 | -0.51825 |
| μ [Debye] | 3.38176 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.97947354 | Eh |
| Final Single Point Energy | -2381.01630142 | |
| Nuclear Repulsion | 3943.98670903 | Eh |
| Dispersion correction | -0.036827882 | Eh |
Report data
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