GENERAL INFO
| Title: | Cyfluthrin_beta_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/455527 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H18Cl2FNO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C15 | 1.722651 |
| Cl2 | C15 | 1.718963 |
| F3 | C23 | 1.335124 |
| O4 | C16 | 1.423786 |
| O4 | C14 | 1.339768 |
| O5 | C14 | 1.205563 |
| O6 | C24 | 1.371165 |
| O6 | C21 | 1.358337 |
| N7 | C18 | 1.148174 |
| C8 | C9 | 1.488805 |
| C8 | C12 | 1.509421 |
| C8 | C11 | 1.510078 |
| C8 | C10 | 1.522692 |
| C9 | C13 | 1.478379 |
| C9 | H30 | 1.086482 |
| C9 | C10 | 1.519049 |
| C10 | C14 | 1.471606 |
| C10 | H31 | 1.084415 |
| C11 | H34 | 1.091980 |
| C11 | H32 | 1.091864 |
| C11 | H33 | 1.087540 |
| C12 | H37 | 1.091795 |
| C12 | H35 | 1.090754 |
| C12 | H36 | 1.092315 |
| C13 | H38 | 1.084768 |
| C13 | C15 | 1.326347 |
| C16 | C18 | 1.463985 |
| C16 | H39 | 1.094464 |
| C16 | C17 | 1.508170 |
| C17 | C20 | 1.390857 |
| C17 | C19 | 1.386475 |
| C19 | H40 | 1.083393 |
| C19 | C21 | 1.386714 |
| C20 | C22 | 1.384512 |
| C20 | H41 | 1.083130 |
| C21 | C23 | 1.387311 |
| C22 | C23 | 1.380815 |
| C22 | H42 | 1.082304 |
| C24 | C26 | 1.388053 |
| C24 | C25 | 1.389562 |
| C25 | C27 | 1.388280 |
| C25 | H43 | 1.082845 |
| C26 | H44 | 1.083145 |
| C26 | C28 | 1.386791 |
| C27 | C29 | 1.387777 |
| C27 | H45 | 1.082600 |
| C28 | C29 | 1.388658 |
| C28 | H46 | 1.082518 |
| C29 | H47 | 1.082078 |
Solvation input
| CPCM Dielectric | -0.03174583Eh |
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 | -2149.93441488 | Eh |
| Nuclear Repulsion | 3049.19656720 | Eh |
| Electronic Energy | -5199.13098208 | Eh |
| One Electron Energy | -9011.69641520 | Eh |
| Two Electron Energy | 3812.56543312 | Eh |
| Potential Energy | -4293.39265270 | Eh |
| Kinetic Energy | 2143.45823782 | Eh |
| Virial Ratio | 2.00302137 | |
| Dispersion correction | -0.027259602 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.80561 | 3.06904 | -1.73657 |
| y | 17.71726 | -16.50787 | 1.20939 |
| z | -25.61593 | 25.07877 | -0.53717 |
| μ [Debye] | 5.54954 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2149.93441488 | Eh |
| Final Single Point Energy | -2149.96167449 | |
| CPCM Dielectric | -0.03174583 | Eh |
| Nuclear Repulsion | 3049.1965672 | Eh |
| Dispersion correction | -0.027259602 | Eh |
Report data
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