GENERAL INFO
| Title: | Flumethrin_CONF16_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460032 |
| 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 | 1.740529 |
| Cl2 | C26 | 1.725083 |
| F3 | C29 | 1.329900 |
| O4 | C14 | 1.346524 |
| O4 | C16 | 1.426225 |
| O5 | C14 | 1.199532 |
| O6 | C30 | 1.369222 |
| O6 | C27 | 1.352473 |
| N7 | C21 | 1.148499 |
| C8 | C10 | 1.511216 |
| C8 | C12 | 1.510261 |
| C8 | C9 | 1.500555 |
| C8 | C11 | 1.511546 |
| C9 | C13 | 1.465034 |
| C9 | H36 | 1.082974 |
| C9 | C10 | 1.523969 |
| C10 | H37 | 1.084204 |
| C10 | C14 | 1.477112 |
| C11 | H38 | 1.089532 |
| C11 | H39 | 1.091019 |
| C11 | H40 | 1.090705 |
| C12 | H43 | 1.091146 |
| C12 | H41 | 1.090948 |
| C12 | H42 | 1.086328 |
| C13 | H44 | 1.084270 |
| C13 | C15 | 1.334255 |
| C15 | C17 | 1.470216 |
| C16 | H45 | 1.094079 |
| C16 | C21 | 1.462614 |
| C16 | C18 | 1.508253 |
| C17 | C19 | 1.393817 |
| C17 | C20 | 1.394234 |
| C18 | C25 | 1.385851 |
| C18 | C24 | 1.391296 |
| C19 | C22 | 1.384226 |
| C19 | H46 | 1.082235 |
| C20 | C23 | 1.383198 |
| C20 | H47 | 1.081804 |
| C22 | H49 | 1.081035 |
| C22 | C26 | 1.385352 |
| C23 | H50 | 1.080984 |
| C23 | C26 | 1.386230 |
| C24 | H48 | 1.083805 |
| C24 | C27 | 1.384366 |
| C25 | C28 | 1.387200 |
| C25 | H51 | 1.081928 |
| C27 | C29 | 1.391835 |
| C28 | C29 | 1.377506 |
| C28 | H52 | 1.081499 |
| C30 | C31 | 1.386611 |
| C30 | C32 | 1.389112 |
| C31 | H53 | 1.081862 |
| C31 | C33 | 1.385874 |
| C32 | H54 | 1.082715 |
| C32 | C34 | 1.387279 |
| C33 | H55 | 1.081882 |
| C33 | C35 | 1.386880 |
| C34 | H56 | 1.082011 |
| C34 | C35 | 1.386966 |
| C35 | H57 | 1.081353 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98215421 | Eh |
| Nuclear Repulsion | 3979.92326506 | Eh |
| Electronic Energy | -6360.90541927 | Eh |
| One Electron Energy | -11178.37420730 | Eh |
| Two Electron Energy | 4817.46878803 | Eh |
| Potential Energy | -4754.54247596 | Eh |
| Kinetic Energy | 2373.56032175 | Eh |
| Virial Ratio | 2.00312688 | |
| Dispersion correction | -0.035297824 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.05616 | 8.23610 | 1.17994 |
| y | 26.10920 | -25.40555 | 0.70365 |
| z | -12.81351 | 12.53287 | -0.28064 |
| μ [Debye] | 3.56409 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.98215421 | Eh |
| Final Single Point Energy | -2381.01745203 | |
| Nuclear Repulsion | 3979.92326506 | Eh |
| Dispersion correction | -0.035297824 | Eh |
Report data
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