GENERAL INFO
| Title: | Flumethrin_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412323 |
| 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 | 1.738491 |
| Cl2 | C26 | 1.725487 |
| F3 | C29 | 1.329443 |
| O4 | C16 | 1.418462 |
| O4 | C14 | 1.349295 |
| O5 | C14 | 1.198988 |
| O6 | C27 | 1.358012 |
| O6 | C30 | 1.366970 |
| N7 | C21 | 1.148379 |
| C8 | C10 | 1.517575 |
| C8 | C9 | 1.501720 |
| C8 | C11 | 1.509789 |
| C8 | C12 | 1.508732 |
| C9 | C10 | 1.511661 |
| C9 | C13 | 1.468668 |
| C9 | H36 | 1.084336 |
| C10 | H37 | 1.084438 |
| C10 | C14 | 1.474556 |
| C11 | H39 | 1.091097 |
| C11 | H40 | 1.091253 |
| C11 | H38 | 1.089189 |
| C12 | H41 | 1.091142 |
| C12 | H42 | 1.086984 |
| C12 | H43 | 1.090813 |
| C13 | C15 | 1.333506 |
| C13 | H44 | 1.084455 |
| C15 | C17 | 1.470152 |
| C16 | C18 | 1.509649 |
| C16 | H45 | 1.095178 |
| C16 | C21 | 1.464668 |
| C17 | C20 | 1.394090 |
| C17 | C19 | 1.393882 |
| C18 | C25 | 1.385952 |
| C18 | C24 | 1.388907 |
| C19 | H46 | 1.081526 |
| C19 | C22 | 1.383211 |
| C20 | H47 | 1.082068 |
| C20 | C23 | 1.384079 |
| C22 | C26 | 1.386151 |
| C22 | H49 | 1.081035 |
| C23 | C26 | 1.385239 |
| C23 | H50 | 1.081063 |
| C24 | H48 | 1.083676 |
| C24 | C27 | 1.384626 |
| C25 | C28 | 1.385772 |
| C25 | H51 | 1.081967 |
| C27 | C29 | 1.390301 |
| C28 | H52 | 1.081479 |
| C28 | C29 | 1.379915 |
| C30 | C31 | 1.388223 |
| C30 | C32 | 1.387789 |
| C31 | H53 | 1.082649 |
| C31 | C33 | 1.387357 |
| C32 | H54 | 1.081959 |
| C32 | C34 | 1.385237 |
| C33 | H55 | 1.082536 |
| C33 | C35 | 1.386215 |
| C34 | H56 | 1.081888 |
| C34 | C35 | 1.387739 |
| C35 | H57 | 1.081387 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98376591 | Eh |
| Nuclear Repulsion | 3729.43352370 | Eh |
| Electronic Energy | -6110.41728961 | Eh |
| One Electron Energy | -10677.42524732 | Eh |
| Two Electron Energy | 4567.00795771 | Eh |
| Potential Energy | -4754.55023980 | Eh |
| Kinetic Energy | 2373.56647389 | Eh |
| Virial Ratio | 2.00312496 | |
| Dispersion correction | -0.031755624 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.76316 | 7.35549 | 0.59233 |
| y | -14.91719 | 15.01012 | 0.09294 |
| z | -16.55296 | 15.37477 | -1.17819 |
| μ [Debye] | 3.36019 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98376591 | Eh |
| Final Single Point Energy | -2381.01552154 | |
| Nuclear Repulsion | 3729.4335237 | Eh |
| Dispersion correction | -0.031755624 | Eh |
Report data
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