GENERAL INFO
| Title: | Flumethrin_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460044 |
| 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 | 1.737863 |
| Cl2 | C26 | 1.725527 |
| F3 | C29 | 1.330154 |
| O4 | C16 | 1.421548 |
| O4 | C14 | 1.346411 |
| O5 | C14 | 1.199431 |
| O6 | C30 | 1.368951 |
| O6 | C27 | 1.354562 |
| N7 | C21 | 1.148382 |
| C8 | C9 | 1.503480 |
| C8 | C10 | 1.516159 |
| C8 | C11 | 1.509519 |
| C8 | C12 | 1.509208 |
| C9 | H36 | 1.083894 |
| C9 | C13 | 1.467247 |
| C9 | C10 | 1.511932 |
| C10 | H37 | 1.084480 |
| C10 | C14 | 1.475970 |
| C11 | H39 | 1.091101 |
| C11 | H40 | 1.091181 |
| C11 | H38 | 1.089286 |
| C12 | H41 | 1.090864 |
| C12 | H42 | 1.086837 |
| C12 | H43 | 1.092016 |
| C13 | C15 | 1.333551 |
| C13 | H44 | 1.084302 |
| C15 | C17 | 1.470811 |
| C16 | C18 | 1.508556 |
| C16 | H45 | 1.094987 |
| C16 | C21 | 1.464475 |
| C17 | C19 | 1.394148 |
| C17 | C20 | 1.393849 |
| C18 | C25 | 1.384762 |
| C18 | C24 | 1.390536 |
| C19 | C22 | 1.383792 |
| C19 | H46 | 1.082180 |
| C20 | C23 | 1.383430 |
| C20 | H47 | 1.081521 |
| C22 | C26 | 1.385289 |
| C22 | H49 | 1.081017 |
| C23 | H50 | 1.081066 |
| C23 | C26 | 1.386346 |
| C24 | C27 | 1.385291 |
| C24 | H48 | 1.083982 |
| C25 | H51 | 1.081465 |
| C25 | C28 | 1.386326 |
| C27 | C29 | 1.392633 |
| C28 | C29 | 1.377748 |
| C28 | H52 | 1.081420 |
| C30 | C31 | 1.385823 |
| C30 | C32 | 1.388619 |
| C31 | H53 | 1.081834 |
| C31 | C33 | 1.386895 |
| C32 | H54 | 1.082799 |
| C32 | C34 | 1.385797 |
| C33 | C35 | 1.386335 |
| C33 | H55 | 1.081885 |
| C34 | C35 | 1.387616 |
| C34 | H56 | 1.082204 |
| C35 | H57 | 1.081417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2380.98356760 | Eh |
| Nuclear Repulsion | 3716.46434561 | Eh |
| Electronic Energy | -6097.44791321 | Eh |
| One Electron Energy | -10651.54424804 | Eh |
| Two Electron Energy | 4554.09633483 | Eh |
| Potential Energy | -4754.54587049 | Eh |
| Kinetic Energy | 2373.56230289 | Eh |
| Virial Ratio | 2.00312664 | |
| Dispersion correction | -0.031143094 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.12731 | 6.84122 | 0.71391 |
| y | -19.93972 | 19.74962 | -0.19010 |
| z | -12.73009 | 11.69603 | -1.03405 |
| μ [Debye] | 3.23026 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2380.9835676 | Eh |
| Final Single Point Energy | -2381.0147107 | |
| Nuclear Repulsion | 3716.46434561 | Eh |
| Dispersion correction | -0.031143094 | Eh |
Report data
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