GENERAL INFO
| Title: | Fluvalinate-tau_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412201 |
| 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 | 1.736240 |
| F2 | C25 | 1.343943 |
| F3 | C25 | 1.342429 |
| F4 | C25 | 1.337354 |
| O5 | C14 | 1.338220 |
| O5 | C16 | 1.422268 |
| O6 | C14 | 1.199576 |
| O7 | C30 | 1.365147 |
| O7 | C26 | 1.362611 |
| N8 | H44 | 1.009415 |
| N8 | C11 | 1.445125 |
| N8 | C15 | 1.360170 |
| N9 | C27 | 1.148400 |
| C10 | H36 | 1.095228 |
| C10 | C12 | 1.524420 |
| C10 | C13 | 1.525742 |
| C10 | C11 | 1.531659 |
| C11 | H37 | 1.092685 |
| C11 | C14 | 1.525137 |
| C12 | H40 | 1.089753 |
| C12 | H38 | 1.090898 |
| C12 | H39 | 1.092707 |
| C13 | H42 | 1.092575 |
| C13 | H43 | 1.090692 |
| C13 | H41 | 1.089451 |
| C15 | C17 | 1.407592 |
| C15 | C18 | 1.404572 |
| C16 | C19 | 1.511088 |
| C16 | C27 | 1.464375 |
| C16 | H45 | 1.095127 |
| C17 | C21 | 1.380431 |
| C18 | C22 | 1.378058 |
| C18 | H46 | 1.079763 |
| C19 | C24 | 1.386770 |
| C19 | C23 | 1.389977 |
| C20 | C22 | 1.390990 |
| C20 | C25 | 1.490791 |
| C20 | C21 | 1.387894 |
| C21 | H47 | 1.081435 |
| C22 | H48 | 1.082497 |
| C23 | C26 | 1.388033 |
| C23 | H49 | 1.084116 |
| C24 | H50 | 1.082472 |
| C24 | C28 | 1.386666 |
| C26 | C29 | 1.389339 |
| C28 | C29 | 1.384785 |
| C28 | H51 | 1.081863 |
| C29 | H52 | 1.082700 |
| C30 | C32 | 1.389378 |
| C30 | C31 | 1.390736 |
| C31 | H53 | 1.082485 |
| C31 | C33 | 1.385343 |
| C32 | C34 | 1.389211 |
| C32 | H54 | 1.082030 |
| C33 | H55 | 1.082548 |
| C33 | C35 | 1.389261 |
| C34 | C35 | 1.386949 |
| C34 | H56 | 1.082275 |
| C35 | H57 | 1.081830 |
Solvation input
| CPCM Dielectric | -0.03678149Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.12914736 | Eh |
| Nuclear Repulsion | 4139.46543601 | Eh |
| Electronic Energy | -6238.59458337 | Eh |
| One Electron Energy | -11113.72763349 | Eh |
| Two Electron Energy | 4875.13305012 | Eh |
| Potential Energy | -4190.91185196 | Eh |
| Kinetic Energy | 2091.78270460 | Eh |
| Virial Ratio | 2.00351205 | |
| Dispersion correction | -0.039651796 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.13779 | -33.79514 | 2.34266 |
| y | -1.32332 | 1.71755 | 0.39423 |
| z | -12.55369 | 11.37434 | -1.17935 |
| μ [Debye] | 6.74143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12914736 | Eh |
| Final Single Point Energy | -2099.16879916 | |
| CPCM Dielectric | -0.03678149 | Eh |
| Nuclear Repulsion | 4139.46543601 | Eh |
| Dispersion correction | -0.039651796 | Eh |
Report data
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