GENERAL INFO
| Title: | Flumethrin_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419155 |
| 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 | 1.736931 |
| Cl2 | C26 | 1.725541 |
| F3 | C29 | 1.328915 |
| O4 | C14 | 1.348755 |
| O4 | C16 | 1.417404 |
| O5 | C14 | 1.198412 |
| O6 | C30 | 1.367931 |
| O6 | C27 | 1.356058 |
| N7 | C21 | 1.148392 |
| C8 | C12 | 1.510691 |
| C8 | C10 | 1.515302 |
| C8 | C9 | 1.497479 |
| C8 | C11 | 1.511204 |
| C9 | C13 | 1.466695 |
| C9 | H36 | 1.082696 |
| C9 | C10 | 1.523491 |
| C10 | H37 | 1.083984 |
| C10 | C14 | 1.476646 |
| C11 | H38 | 1.089556 |
| C11 | H39 | 1.091149 |
| C11 | H40 | 1.090792 |
| C12 | H41 | 1.090965 |
| C12 | H42 | 1.086651 |
| C12 | H43 | 1.091492 |
| C13 | H44 | 1.083800 |
| C13 | C15 | 1.334620 |
| C15 | C17 | 1.470472 |
| C16 | C18 | 1.509891 |
| C16 | C21 | 1.465196 |
| C16 | H45 | 1.095214 |
| C17 | C19 | 1.393353 |
| C17 | C20 | 1.394520 |
| C18 | C24 | 1.389009 |
| C18 | C25 | 1.385743 |
| C19 | H46 | 1.081108 |
| C19 | C22 | 1.383722 |
| C20 | C23 | 1.383607 |
| C20 | H47 | 1.082081 |
| C22 | H49 | 1.081087 |
| C22 | C26 | 1.385852 |
| C23 | H50 | 1.081143 |
| C23 | C26 | 1.386016 |
| C24 | C27 | 1.384287 |
| C24 | H48 | 1.083714 |
| C25 | C28 | 1.385518 |
| C25 | H51 | 1.082119 |
| C27 | C29 | 1.389947 |
| C28 | C29 | 1.379703 |
| C28 | H52 | 1.081416 |
| C30 | C32 | 1.387683 |
| C30 | C31 | 1.388598 |
| C31 | C33 | 1.383701 |
| C31 | H53 | 1.082019 |
| C32 | C34 | 1.388178 |
| C32 | H54 | 1.081945 |
| C33 | H55 | 1.081958 |
| C33 | C35 | 1.387820 |
| C34 | C35 | 1.384613 |
| C34 | H56 | 1.082153 |
| C35 | H57 | 1.081657 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98011507 | Eh |
| Nuclear Repulsion | 4034.87588133 | Eh |
| Electronic Energy | -6415.85599640 | Eh |
| One Electron Energy | -11288.75047380 | Eh |
| Two Electron Energy | 4872.89447740 | Eh |
| Potential Energy | -4754.55543557 | Eh |
| Kinetic Energy | 2373.57532051 | Eh |
| Virial Ratio | 2.00311968 | |
| Dispersion correction | -0.038137193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.30019 | 6.97822 | 0.67804 |
| y | 26.73142 | -25.62976 | 1.10166 |
| z | -5.53745 | 4.56880 | -0.96865 |
| μ [Debye] | 4.10771 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98011507 | Eh |
| Final Single Point Energy | -2381.01825226 | |
| Nuclear Repulsion | 4034.87588133 | Eh |
| Dispersion correction | -0.038137193 | Eh |
Report data
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