GENERAL INFO
| Title: | Fluvalinate-tau_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460170 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736510 |
| F2 | C25 | 1.343171 |
| F3 | C25 | 1.342414 |
| F4 | C25 | 1.337921 |
| O5 | C16 | 1.423674 |
| O5 | C14 | 1.334592 |
| O6 | C14 | 1.201047 |
| O7 | C26 | 1.362628 |
| O7 | C30 | 1.366780 |
| N8 | C15 | 1.362124 |
| N8 | H44 | 1.007953 |
| N8 | C11 | 1.437558 |
| N9 | C27 | 1.148523 |
| C10 | C13 | 1.525534 |
| C10 | H36 | 1.094571 |
| C10 | C11 | 1.544117 |
| C10 | C12 | 1.524042 |
| C11 | H37 | 1.093611 |
| C11 | C14 | 1.522444 |
| C12 | H40 | 1.090999 |
| C12 | H38 | 1.090518 |
| C12 | H39 | 1.091542 |
| C13 | H42 | 1.090701 |
| C13 | H43 | 1.091613 |
| C13 | H41 | 1.091096 |
| C15 | C18 | 1.404884 |
| C15 | C17 | 1.405817 |
| C16 | C27 | 1.466406 |
| C16 | H45 | 1.092289 |
| C16 | C19 | 1.509019 |
| C17 | C21 | 1.379884 |
| C18 | H46 | 1.081000 |
| C18 | C22 | 1.379509 |
| C19 | C23 | 1.390697 |
| C19 | C24 | 1.387417 |
| C20 | C22 | 1.390379 |
| C20 | C25 | 1.490496 |
| C20 | C21 | 1.387570 |
| C21 | H47 | 1.081466 |
| C22 | H48 | 1.082753 |
| C23 | H49 | 1.084019 |
| C23 | C26 | 1.385036 |
| C24 | H50 | 1.081883 |
| C24 | C28 | 1.388330 |
| C26 | C29 | 1.391072 |
| C28 | H51 | 1.081932 |
| C28 | C29 | 1.385056 |
| C29 | H52 | 1.081696 |
| C30 | C32 | 1.389466 |
| C30 | C31 | 1.389097 |
| C31 | H53 | 1.082269 |
| C31 | C33 | 1.386007 |
| C32 | C34 | 1.388572 |
| C32 | H54 | 1.082466 |
| C33 | H55 | 1.082402 |
| C33 | C35 | 1.388482 |
| C34 | H56 | 1.082447 |
| C34 | C35 | 1.387429 |
| C35 | H57 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03723924Eh |
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 | -2099.12947872 | Eh |
| Nuclear Repulsion | 4102.29750871 | Eh |
| Electronic Energy | -6201.42698743 | Eh |
| One Electron Energy | -11039.25699233 | Eh |
| Two Electron Energy | 4837.83000489 | Eh |
| Potential Energy | -4190.92416122 | Eh |
| Kinetic Energy | 2091.79468250 | Eh |
| Virial Ratio | 2.00350646 | |
| Dispersion correction | -0.039304634 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.81770 | -30.71091 | 0.10679 |
| y | -8.68524 | 9.68292 | 0.99769 |
| z | -2.02078 | 1.16693 | -0.85384 |
| μ [Debye] | 3.34884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12947872 | Eh |
| Final Single Point Energy | -2099.16878336 | |
| CPCM Dielectric | -0.03723924 | Eh |
| Nuclear Repulsion | 4102.29750871 | Eh |
| Dispersion correction | -0.039304634 | Eh |
Report data
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