GENERAL INFO
| Title: | Fluvalinate-tau_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412150 |
| 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 | 1.735994 |
| F2 | C25 | 1.341566 |
| F3 | C25 | 1.337913 |
| F4 | C25 | 1.343930 |
| O5 | C14 | 1.337216 |
| O5 | C16 | 1.424911 |
| O6 | C14 | 1.202045 |
| O7 | C30 | 1.370732 |
| O7 | C26 | 1.363992 |
| N8 | H44 | 1.009297 |
| N8 | C15 | 1.362661 |
| N8 | C11 | 1.440622 |
| N9 | C27 | 1.150353 |
| C10 | C13 | 1.524309 |
| C10 | C11 | 1.539854 |
| C10 | C12 | 1.523633 |
| C10 | H36 | 1.095382 |
| C11 | H37 | 1.093947 |
| C11 | C14 | 1.520795 |
| C12 | H40 | 1.090464 |
| C12 | H39 | 1.089382 |
| C12 | H38 | 1.092075 |
| C13 | H42 | 1.090050 |
| C13 | H41 | 1.091693 |
| C13 | H43 | 1.091005 |
| C15 | C18 | 1.404176 |
| C15 | C17 | 1.406320 |
| C16 | H45 | 1.092164 |
| C16 | C19 | 1.509162 |
| C16 | C27 | 1.465545 |
| C17 | C21 | 1.379087 |
| C18 | H46 | 1.080723 |
| C18 | C22 | 1.380246 |
| C19 | C23 | 1.389828 |
| C19 | C24 | 1.387407 |
| C20 | C22 | 1.391012 |
| C20 | C25 | 1.490496 |
| C20 | C21 | 1.387822 |
| C21 | H47 | 1.081379 |
| C22 | H48 | 1.082453 |
| C23 | H49 | 1.083864 |
| C23 | C26 | 1.386363 |
| C24 | H50 | 1.081723 |
| C24 | C28 | 1.387463 |
| C26 | C29 | 1.390741 |
| C28 | H51 | 1.081523 |
| C28 | C29 | 1.385649 |
| C29 | H52 | 1.081087 |
| C30 | C32 | 1.388097 |
| C30 | C31 | 1.389200 |
| C31 | C33 | 1.388100 |
| C31 | H53 | 1.082219 |
| C32 | H54 | 1.082401 |
| C32 | C34 | 1.386625 |
| C33 | H55 | 1.082084 |
| C33 | C35 | 1.388059 |
| C34 | C35 | 1.388282 |
| C34 | H56 | 1.081972 |
| C35 | H57 | 1.081631 |
Solvation input
| CPCM Dielectric | -0.04373404Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11731947 | Eh |
| Nuclear Repulsion | 4120.01881069 | Eh |
| Electronic Energy | -6219.13613016 | Eh |
| One Electron Energy | -11074.79773010 | Eh |
| Two Electron Energy | 4855.66159994 | Eh |
| Potential Energy | -4190.90021448 | Eh |
| Kinetic Energy | 2091.78289502 | Eh |
| Virial Ratio | 2.00350630 | |
| Dispersion correction | -0.039798701 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.04882 | -29.94673 | 0.10209 |
| y | -3.47290 | 4.32113 | 0.84823 |
| z | -0.78557 | -0.53102 | -1.31660 |
| μ [Debye] | 3.98937 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11731947 | Eh |
| Final Single Point Energy | -2099.15711817 | |
| CPCM Dielectric | -0.04373404 | Eh |
| Nuclear Repulsion | 4120.01881069 | Eh |
| Dispersion correction | -0.039798701 | Eh |
Report data
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