GENERAL INFO
| Title: | Fluvalinate-tau_CONF14_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419070 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736206 |
| F2 | C25 | 1.340198 |
| F3 | C25 | 1.338584 |
| F4 | C25 | 1.337374 |
| O5 | C14 | 1.338782 |
| O5 | C16 | 1.417399 |
| O6 | C14 | 1.196235 |
| O7 | C26 | 1.357396 |
| O7 | C30 | 1.366333 |
| N8 | C11 | 1.434772 |
| N8 | C15 | 1.371072 |
| N8 | H44 | 1.007679 |
| N9 | C27 | 1.148626 |
| C10 | C13 | 1.524909 |
| C10 | C11 | 1.542307 |
| C10 | H36 | 1.093700 |
| C10 | C12 | 1.526977 |
| C11 | H37 | 1.094769 |
| C11 | C14 | 1.528209 |
| C12 | H38 | 1.092192 |
| C12 | H39 | 1.089857 |
| C12 | H40 | 1.089951 |
| C13 | H43 | 1.090551 |
| C13 | H42 | 1.090267 |
| C13 | H41 | 1.090075 |
| C15 | C18 | 1.399390 |
| C15 | C17 | 1.402591 |
| C16 | C27 | 1.468994 |
| C16 | H45 | 1.094519 |
| C16 | C19 | 1.507226 |
| C17 | C21 | 1.379996 |
| C18 | H46 | 1.081240 |
| C18 | C22 | 1.379599 |
| C19 | C24 | 1.386107 |
| C19 | C23 | 1.389829 |
| C20 | C25 | 1.494180 |
| C20 | C22 | 1.387971 |
| C20 | C21 | 1.387722 |
| C21 | H47 | 1.081447 |
| C22 | H48 | 1.081313 |
| C23 | H49 | 1.083584 |
| C23 | C26 | 1.387124 |
| C24 | H50 | 1.082534 |
| C24 | C28 | 1.387309 |
| C26 | C29 | 1.390792 |
| C28 | H51 | 1.081473 |
| C28 | C29 | 1.382766 |
| C29 | H52 | 1.081837 |
| C30 | C32 | 1.387781 |
| C30 | C31 | 1.389053 |
| C31 | H53 | 1.082271 |
| C31 | C33 | 1.386863 |
| C32 | C34 | 1.385522 |
| C32 | H54 | 1.081807 |
| C33 | C35 | 1.386984 |
| C33 | H55 | 1.080958 |
| C34 | H56 | 1.082090 |
| C34 | C35 | 1.387664 |
| C35 | H57 | 1.080992 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10279386 | Eh |
| Nuclear Repulsion | 4158.19630968 | Eh |
| Electronic Energy | -6257.29910354 | Eh |
| One Electron Energy | -11150.95614150 | Eh |
| Two Electron Energy | 4893.65703796 | Eh |
| Potential Energy | -4190.97603086 | Eh |
| Kinetic Energy | 2091.87323700 | Eh |
| Virial Ratio | 2.00345602 | |
| Dispersion correction | -0.040287034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.84049 | -32.40052 | 1.43997 |
| y | -2.73585 | 2.58741 | -0.14844 |
| z | -19.67625 | 17.89408 | -1.78217 |
| μ [Debye] | 5.83600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10279386 | Eh |
| Final Single Point Energy | -2099.14308089 | |
| Nuclear Repulsion | 4158.19630968 | Eh |
| Dispersion correction | -0.040287034 | Eh |
Report data
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