GENERAL INFO
| Title: | Fluvalinate-tau_CONF22_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412246 |
| 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 | 1.736215 |
| F2 | C25 | 1.339666 |
| F3 | C25 | 1.338258 |
| F4 | C25 | 1.337893 |
| O5 | C14 | 1.340563 |
| O5 | C16 | 1.418964 |
| O6 | C14 | 1.195786 |
| O7 | C26 | 1.357647 |
| O7 | C30 | 1.366316 |
| N8 | C11 | 1.440268 |
| N8 | C15 | 1.372521 |
| N8 | H44 | 1.008722 |
| N9 | C27 | 1.148439 |
| C10 | C13 | 1.525734 |
| C10 | C12 | 1.526661 |
| C10 | C11 | 1.541424 |
| C10 | H36 | 1.097221 |
| C11 | H37 | 1.095298 |
| C11 | C14 | 1.527125 |
| C12 | H38 | 1.091736 |
| C12 | H39 | 1.088649 |
| C12 | H40 | 1.090121 |
| C13 | H41 | 1.091039 |
| C13 | H42 | 1.089925 |
| C13 | H43 | 1.089038 |
| C15 | C18 | 1.398708 |
| C15 | C17 | 1.402680 |
| C16 | C27 | 1.469460 |
| C16 | H45 | 1.094679 |
| C16 | C19 | 1.506702 |
| C17 | C21 | 1.379815 |
| C18 | H46 | 1.081233 |
| C18 | C22 | 1.380069 |
| C19 | C24 | 1.385746 |
| C19 | C23 | 1.389730 |
| C20 | C25 | 1.494148 |
| C20 | C22 | 1.387586 |
| C20 | C21 | 1.387929 |
| C21 | H47 | 1.081730 |
| C22 | H48 | 1.081135 |
| C23 | H49 | 1.083596 |
| C23 | C26 | 1.386588 |
| C24 | H50 | 1.082558 |
| C24 | C28 | 1.387516 |
| C26 | C29 | 1.390913 |
| C28 | H51 | 1.081491 |
| C28 | C29 | 1.382867 |
| C29 | H52 | 1.081867 |
| C30 | C32 | 1.387765 |
| C30 | C31 | 1.389158 |
| C31 | H53 | 1.082228 |
| C31 | C33 | 1.386969 |
| C32 | C34 | 1.385543 |
| C32 | H54 | 1.081799 |
| C33 | C35 | 1.386870 |
| C33 | H55 | 1.080932 |
| C34 | H56 | 1.082024 |
| C34 | C35 | 1.387660 |
| C35 | H57 | 1.080979 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10227065 | Eh |
| Nuclear Repulsion | 4156.65148910 | Eh |
| Electronic Energy | -6255.75375975 | Eh |
| One Electron Energy | -11148.07181436 | Eh |
| Two Electron Energy | 4892.31805460 | Eh |
| Potential Energy | -4190.97384412 | Eh |
| Kinetic Energy | 2091.87157347 | Eh |
| Virial Ratio | 2.00345657 | |
| Dispersion correction | -0.040189008 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.45867 | -34.91761 | 1.54106 |
| y | -1.74329 | 1.49281 | -0.25048 |
| z | -17.05218 | 15.31290 | -1.73928 |
| μ [Debye] | 5.94081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10227065 | Eh |
| Final Single Point Energy | -2099.14245966 | |
| Nuclear Repulsion | 4156.6514891 | Eh |
| Dispersion correction | -0.040189008 | Eh |
Report data
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