GENERAL INFO
| Title: | Flumethrin_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419131 |
| 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 | 1.738069 |
| Cl2 | C26 | 1.725669 |
| F3 | C29 | 1.329890 |
| O4 | C14 | 1.345687 |
| O4 | C16 | 1.425965 |
| O5 | C14 | 1.200870 |
| O6 | C27 | 1.355937 |
| O6 | C30 | 1.369869 |
| N7 | C21 | 1.148269 |
| C8 | C10 | 1.517596 |
| C8 | C9 | 1.501298 |
| C8 | C12 | 1.509407 |
| C8 | C11 | 1.510306 |
| C9 | C13 | 1.467315 |
| C9 | C10 | 1.515686 |
| C9 | H36 | 1.084017 |
| C10 | C14 | 1.474830 |
| C10 | H37 | 1.084202 |
| C11 | H38 | 1.089070 |
| C11 | H40 | 1.090716 |
| C11 | H39 | 1.090971 |
| C12 | H42 | 1.086503 |
| C12 | H43 | 1.091548 |
| C12 | H41 | 1.090948 |
| C13 | C15 | 1.333722 |
| C13 | H44 | 1.084126 |
| C15 | C17 | 1.470695 |
| C16 | C21 | 1.463829 |
| C16 | H45 | 1.094030 |
| C16 | C18 | 1.507780 |
| C17 | C20 | 1.394078 |
| C17 | C19 | 1.394484 |
| C18 | C24 | 1.390684 |
| C18 | C25 | 1.388270 |
| C19 | C22 | 1.384095 |
| C19 | H46 | 1.082091 |
| C20 | C23 | 1.383234 |
| C20 | H47 | 1.081410 |
| C22 | C26 | 1.385538 |
| C22 | H49 | 1.081143 |
| C23 | C26 | 1.385860 |
| C23 | H50 | 1.081016 |
| C24 | C27 | 1.384413 |
| C24 | H48 | 1.082420 |
| C25 | H51 | 1.082325 |
| C25 | C28 | 1.385038 |
| C27 | C29 | 1.391193 |
| C28 | C29 | 1.378784 |
| C28 | H52 | 1.081553 |
| C30 | C32 | 1.387107 |
| C30 | C31 | 1.387475 |
| C31 | C33 | 1.384485 |
| C31 | H53 | 1.081935 |
| C32 | C34 | 1.387709 |
| C32 | H54 | 1.082626 |
| C33 | H55 | 1.081924 |
| C33 | C35 | 1.387960 |
| C34 | H56 | 1.081930 |
| C34 | C35 | 1.385540 |
| C35 | H57 | 1.081335 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98554446 | Eh |
| Nuclear Repulsion | 3596.20634005 | Eh |
| Electronic Energy | -5977.19188451 | Eh |
| One Electron Energy | -10411.38486860 | Eh |
| Two Electron Energy | 4434.19298409 | Eh |
| Potential Energy | -4754.54604411 | Eh |
| Kinetic Energy | 2373.56049964 | Eh |
| Virial Ratio | 2.00312823 | |
| Dispersion correction | -0.028575984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.66177 | 15.98052 | 0.31874 |
| y | -24.86138 | 23.59271 | -1.26867 |
| z | -6.03275 | 6.15498 | 0.12223 |
| μ [Debye] | 3.33940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98554446 | Eh |
| Final Single Point Energy | -2381.01412044 | |
| Nuclear Repulsion | 3596.20634005 | Eh |
| Dispersion correction | -0.028575984 | Eh |
Report data
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