GENERAL INFO
| Title: | Fluvalinate-tau_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418972 |
| 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 | 1.735456 |
| F2 | C25 | 1.337036 |
| F3 | C25 | 1.343896 |
| F4 | C25 | 1.343156 |
| O5 | C16 | 1.425348 |
| O5 | C14 | 1.335761 |
| O6 | C14 | 1.202860 |
| O7 | C30 | 1.378531 |
| O7 | C26 | 1.364206 |
| N8 | C11 | 1.441441 |
| N8 | H44 | 1.009668 |
| N8 | C15 | 1.365153 |
| N9 | C27 | 1.150420 |
| C10 | C11 | 1.539653 |
| C10 | C12 | 1.523815 |
| C10 | H36 | 1.095466 |
| C10 | C13 | 1.524485 |
| C11 | H37 | 1.093926 |
| C11 | C14 | 1.521554 |
| C12 | H39 | 1.092052 |
| C12 | H38 | 1.090432 |
| C12 | H40 | 1.089531 |
| C13 | H41 | 1.090866 |
| C13 | H43 | 1.089972 |
| C13 | H42 | 1.091741 |
| C15 | C17 | 1.407794 |
| C15 | C18 | 1.401322 |
| C16 | H45 | 1.092103 |
| C16 | C19 | 1.509878 |
| C16 | C27 | 1.465872 |
| C17 | C21 | 1.376863 |
| C18 | C22 | 1.382330 |
| C18 | H46 | 1.080391 |
| C19 | C24 | 1.389753 |
| C19 | C23 | 1.389424 |
| C20 | C25 | 1.489800 |
| C20 | C22 | 1.386125 |
| C20 | C21 | 1.391160 |
| C21 | H47 | 1.082810 |
| C22 | H48 | 1.081133 |
| C23 | C26 | 1.389566 |
| C23 | H49 | 1.082004 |
| C24 | H50 | 1.082669 |
| C24 | C28 | 1.386328 |
| C26 | C29 | 1.389570 |
| C28 | C29 | 1.384453 |
| C28 | H51 | 1.081327 |
| C29 | H52 | 1.082559 |
| C30 | C31 | 1.388220 |
| C30 | C32 | 1.385459 |
| C31 | C33 | 1.387249 |
| C31 | H53 | 1.083136 |
| C32 | C34 | 1.388753 |
| C32 | H54 | 1.082831 |
| C33 | C35 | 1.389556 |
| C33 | H55 | 1.082168 |
| C34 | C35 | 1.387992 |
| C34 | H56 | 1.082107 |
| C35 | H57 | 1.081747 |
Solvation input
| CPCM Dielectric | -0.04355831Eh |
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 | -2099.11736616 | Eh |
| Nuclear Repulsion | 4064.14339783 | Eh |
| Electronic Energy | -6163.26076399 | Eh |
| One Electron Energy | -10963.24831203 | Eh |
| Two Electron Energy | 4799.98754804 | Eh |
| Potential Energy | -4190.89106128 | Eh |
| Kinetic Energy | 2091.77369512 | Eh |
| Virial Ratio | 2.00351074 | |
| Dispersion correction | -0.038157662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.56177 | -32.89859 | 1.66318 |
| y | -22.09756 | 23.27563 | 1.17807 |
| z | 19.00576 | -19.47986 | -0.47410 |
| μ [Debye] | 5.31886 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11736616 | Eh |
| Final Single Point Energy | -2099.15552383 | |
| CPCM Dielectric | -0.04355831 | Eh |
| Nuclear Repulsion | 4064.14339783 | Eh |
| Dispersion correction | -0.038157662 | Eh |
Report data
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