GENERAL INFO
| Title: | Flumethrin_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412325 |
| 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 | 1.741494 |
| Cl2 | C26 | 1.725084 |
| F3 | C29 | 1.329208 |
| O4 | C16 | 1.425986 |
| O4 | C14 | 1.346931 |
| O5 | C14 | 1.199953 |
| O6 | C27 | 1.357243 |
| O6 | C30 | 1.369089 |
| N7 | C21 | 1.148270 |
| C8 | C10 | 1.512553 |
| C8 | C12 | 1.510449 |
| C8 | C11 | 1.511554 |
| C8 | C9 | 1.494497 |
| C9 | C13 | 1.466766 |
| C9 | H36 | 1.083420 |
| C9 | C10 | 1.529408 |
| C10 | H37 | 1.083674 |
| C10 | C14 | 1.475271 |
| C11 | H39 | 1.091232 |
| C11 | H40 | 1.090682 |
| C11 | H38 | 1.089882 |
| C12 | H42 | 1.091114 |
| C12 | H43 | 1.086115 |
| C12 | H41 | 1.091058 |
| C13 | C15 | 1.335039 |
| C13 | H44 | 1.083889 |
| C15 | C17 | 1.469172 |
| C16 | C21 | 1.463191 |
| C16 | C18 | 1.508744 |
| C16 | H45 | 1.093910 |
| C17 | C20 | 1.395084 |
| C17 | C19 | 1.394378 |
| C18 | C25 | 1.388930 |
| C18 | C24 | 1.390497 |
| C19 | C22 | 1.383801 |
| C19 | H46 | 1.081810 |
| C20 | C23 | 1.383237 |
| C20 | H47 | 1.081955 |
| C22 | H49 | 1.081044 |
| C22 | C26 | 1.385674 |
| C23 | H50 | 1.081051 |
| C23 | C26 | 1.385798 |
| C24 | C27 | 1.383545 |
| C24 | H48 | 1.082335 |
| C25 | H51 | 1.082497 |
| C25 | C28 | 1.385310 |
| C27 | C29 | 1.389607 |
| C28 | H52 | 1.081614 |
| C28 | C29 | 1.379656 |
| C30 | C31 | 1.388587 |
| C30 | C32 | 1.387645 |
| C31 | C33 | 1.384017 |
| C31 | H53 | 1.081969 |
| C32 | H54 | 1.082026 |
| C32 | C34 | 1.388897 |
| C33 | H55 | 1.082005 |
| C33 | C35 | 1.388513 |
| C34 | C35 | 1.385201 |
| C34 | H56 | 1.082515 |
| C35 | H57 | 1.081371 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98064543 | Eh |
| Nuclear Repulsion | 4002.46877205 | Eh |
| Electronic Energy | -6383.44941748 | Eh |
| One Electron Energy | -11223.62441570 | Eh |
| Two Electron Energy | 4840.17499822 | Eh |
| Potential Energy | -4754.54174434 | Eh |
| Kinetic Energy | 2373.56109891 | Eh |
| Virial Ratio | 2.00312591 | |
| Dispersion correction | -0.035694625 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82091 | 8.01607 | 1.19516 |
| y | 23.89962 | -22.99809 | 0.90153 |
| z | -12.81983 | 12.53013 | -0.28971 |
| μ [Debye] | 3.87581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98064543 | Eh |
| Final Single Point Energy | -2381.01634006 | |
| Nuclear Repulsion | 4002.46877205 | Eh |
| Dispersion correction | -0.035694625 | Eh |
Report data
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