GENERAL INFO
| Title: | Flumethrin_CONF46_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460045 |
| 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 | 1.737847 |
| Cl2 | C26 | 1.725491 |
| F3 | C29 | 1.330361 |
| O4 | C14 | 1.345855 |
| O4 | C16 | 1.424219 |
| O5 | C14 | 1.200670 |
| O6 | C27 | 1.351777 |
| O6 | C30 | 1.370069 |
| N7 | C21 | 1.148470 |
| C8 | C11 | 1.510668 |
| C8 | C9 | 1.500000 |
| C8 | C10 | 1.514919 |
| C8 | C12 | 1.509878 |
| C9 | C13 | 1.466621 |
| C9 | C10 | 1.520380 |
| C9 | H36 | 1.083836 |
| C10 | H37 | 1.084042 |
| C10 | C14 | 1.475570 |
| C11 | H39 | 1.091218 |
| C11 | H40 | 1.090786 |
| C11 | H38 | 1.089520 |
| C12 | H41 | 1.086490 |
| C12 | H43 | 1.091103 |
| C12 | H42 | 1.091424 |
| C13 | H44 | 1.084137 |
| C13 | C15 | 1.333848 |
| C15 | C17 | 1.470872 |
| C16 | C21 | 1.464723 |
| C16 | H45 | 1.094124 |
| C16 | C18 | 1.507189 |
| C17 | C19 | 1.394133 |
| C17 | C20 | 1.393944 |
| C18 | C25 | 1.385825 |
| C18 | C24 | 1.391100 |
| C19 | C22 | 1.384056 |
| C19 | H46 | 1.082204 |
| C20 | C23 | 1.383275 |
| C20 | H47 | 1.081490 |
| C22 | C26 | 1.385376 |
| C22 | H49 | 1.081045 |
| C23 | C26 | 1.386184 |
| C23 | H50 | 1.081082 |
| C24 | C27 | 1.385117 |
| C24 | H48 | 1.083829 |
| C25 | H51 | 1.081282 |
| C25 | C28 | 1.387006 |
| C27 | C29 | 1.393544 |
| C28 | C29 | 1.377205 |
| C28 | H52 | 1.081561 |
| C30 | C32 | 1.386058 |
| C30 | C31 | 1.388682 |
| C31 | C33 | 1.386035 |
| C31 | H53 | 1.082428 |
| C32 | H54 | 1.081952 |
| C32 | C34 | 1.386587 |
| C33 | H55 | 1.081677 |
| C33 | C35 | 1.387338 |
| C34 | H56 | 1.081902 |
| C34 | C35 | 1.386594 |
| C35 | H57 | 1.081410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98574389 | Eh |
| Nuclear Repulsion | 3609.08052019 | Eh |
| Electronic Energy | -5990.06626408 | Eh |
| One Electron Energy | -10437.31441043 | Eh |
| Two Electron Energy | 4447.24814635 | Eh |
| Potential Energy | -4754.53683084 | Eh |
| Kinetic Energy | 2373.55108695 | Eh |
| Virial Ratio | 2.00313229 | |
| Dispersion correction | -0.028442552 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.76363 | 12.87801 | 0.11438 |
| y | -11.44248 | 11.70420 | 0.26172 |
| z | -17.41534 | 16.36246 | -1.05288 |
| μ [Debye] | 2.77292 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98574389 | Eh |
| Final Single Point Energy | -2381.01418644 | |
| Nuclear Repulsion | 3609.08052019 | Eh |
| Dispersion correction | -0.028442552 | Eh |
Report data
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