GENERAL INFO
| Title: | Fluvalinate-tau_CONF133_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412254 |
| 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 | 1.733015 |
| F2 | C25 | 1.341424 |
| F3 | C25 | 1.336412 |
| F4 | C25 | 1.338533 |
| O5 | C14 | 1.343621 |
| O5 | C16 | 1.425838 |
| O6 | C14 | 1.194679 |
| O7 | C26 | 1.361032 |
| O7 | C30 | 1.364815 |
| N8 | H44 | 1.008579 |
| N8 | C15 | 1.369094 |
| N8 | C11 | 1.436861 |
| N9 | C27 | 1.148604 |
| C10 | C12 | 1.524760 |
| C10 | H36 | 1.096641 |
| C10 | C11 | 1.538557 |
| C10 | C13 | 1.526004 |
| C11 | H37 | 1.094386 |
| C11 | C14 | 1.525378 |
| C12 | H39 | 1.090005 |
| C12 | H40 | 1.091988 |
| C12 | H38 | 1.088899 |
| C13 | H41 | 1.091556 |
| C13 | H43 | 1.090470 |
| C13 | H42 | 1.089628 |
| C15 | C17 | 1.403561 |
| C15 | C18 | 1.400317 |
| C16 | H45 | 1.095203 |
| C16 | C19 | 1.509687 |
| C16 | C27 | 1.465547 |
| C17 | C21 | 1.378767 |
| C18 | C22 | 1.380233 |
| C18 | H46 | 1.081077 |
| C19 | C23 | 1.390878 |
| C19 | C24 | 1.386442 |
| C20 | C21 | 1.387543 |
| C20 | C25 | 1.492388 |
| C20 | C22 | 1.387328 |
| C21 | H47 | 1.080945 |
| C22 | H48 | 1.081525 |
| C23 | C26 | 1.386064 |
| C23 | H49 | 1.084468 |
| C24 | C28 | 1.388027 |
| C24 | H50 | 1.081712 |
| C26 | C29 | 1.388903 |
| C28 | H51 | 1.081461 |
| C28 | C29 | 1.382939 |
| C29 | H52 | 1.081847 |
| C30 | C31 | 1.390343 |
| C30 | C32 | 1.388991 |
| C31 | H53 | 1.082511 |
| C31 | C33 | 1.387915 |
| C32 | H54 | 1.082028 |
| C32 | C34 | 1.385982 |
| C33 | H55 | 1.081974 |
| C33 | C35 | 1.386602 |
| C34 | H56 | 1.081523 |
| C34 | C35 | 1.387628 |
| C35 | H57 | 1.081006 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.10639672 | Eh |
| Nuclear Repulsion | 3985.82472921 | Eh |
| Electronic Energy | -6084.93112593 | Eh |
| One Electron Energy | -10805.25377151 | Eh |
| Two Electron Energy | 4720.32264558 | Eh |
| Potential Energy | -4190.96918300 | Eh |
| Kinetic Energy | 2091.86278628 | Eh |
| Virial Ratio | 2.00346276 | |
| Dispersion correction | -0.036097119 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.71927 | -30.76967 | -0.05040 |
| y | -17.71815 | 17.32531 | -0.39284 |
| z | 27.51010 | -26.00369 | 1.50641 |
| μ [Debye] | 3.95912 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.10639672 | Eh |
| Final Single Point Energy | -2099.14249384 | |
| Nuclear Repulsion | 3985.82472921 | Eh |
| Dispersion correction | -0.036097119 | Eh |
Report data
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