GENERAL INFO
| Title: | Fluvalinate-tau_CONF21_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460116 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.732578 |
| F2 | C25 | 1.337037 |
| F3 | C25 | 1.339434 |
| F4 | C25 | 1.339443 |
| O5 | C14 | 1.340592 |
| O5 | C16 | 1.430973 |
| O6 | C14 | 1.196030 |
| O7 | C26 | 1.358377 |
| O7 | C30 | 1.367312 |
| N8 | C15 | 1.366272 |
| N8 | C11 | 1.435837 |
| N8 | H44 | 1.007861 |
| N9 | C27 | 1.148188 |
| C10 | H36 | 1.096698 |
| C10 | C12 | 1.525020 |
| C10 | C11 | 1.538383 |
| C10 | C13 | 1.525720 |
| C11 | H37 | 1.094499 |
| C11 | C14 | 1.525898 |
| C12 | H38 | 1.091782 |
| C12 | H40 | 1.090211 |
| C12 | H39 | 1.088709 |
| C13 | H41 | 1.091457 |
| C13 | H42 | 1.089672 |
| C13 | H43 | 1.090178 |
| C15 | C18 | 1.400924 |
| C15 | C17 | 1.404089 |
| C16 | H45 | 1.094134 |
| C16 | C27 | 1.463031 |
| C16 | C19 | 1.508333 |
| C17 | C21 | 1.380057 |
| C18 | H46 | 1.080080 |
| C18 | C22 | 1.379125 |
| C19 | C24 | 1.390101 |
| C19 | C23 | 1.386893 |
| C20 | C22 | 1.388186 |
| C20 | C25 | 1.493526 |
| C20 | C21 | 1.387902 |
| C21 | H47 | 1.081133 |
| C22 | H48 | 1.081516 |
| C23 | H49 | 1.081999 |
| C23 | C26 | 1.387045 |
| C24 | H50 | 1.083051 |
| C24 | C28 | 1.385449 |
| C26 | C29 | 1.388876 |
| C28 | H51 | 1.081859 |
| C28 | C29 | 1.386218 |
| C29 | H52 | 1.082274 |
| C30 | C32 | 1.387564 |
| C30 | C31 | 1.388788 |
| C31 | H53 | 1.082858 |
| C31 | C33 | 1.386635 |
| C32 | C34 | 1.385422 |
| C32 | H54 | 1.082121 |
| C33 | H55 | 1.081453 |
| C33 | C35 | 1.386561 |
| C34 | C35 | 1.387155 |
| C34 | H56 | 1.081951 |
| C35 | H57 | 1.081319 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10447133 | Eh |
| Nuclear Repulsion | 4053.71089668 | Eh |
| Electronic Energy | -6152.81536800 | Eh |
| One Electron Energy | -10941.09555686 | Eh |
| Two Electron Energy | 4788.28018885 | Eh |
| Potential Energy | -4190.96949586 | Eh |
| Kinetic Energy | 2091.86502453 | Eh |
| Virial Ratio | 2.00346076 | |
| Dispersion correction | -0.037973456 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.04195 | -31.68243 | 0.35952 |
| y | -2.77075 | 3.59754 | 0.82679 |
| z | -8.47454 | 7.95293 | -0.52161 |
| μ [Debye] | 2.64751 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10447133 | Eh |
| Final Single Point Energy | -2099.14244479 | |
| Nuclear Repulsion | 4053.71089668 | Eh |
| Dispersion correction | -0.037973456 | Eh |
Report data
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