GENERAL INFO
| Title: | Cypermethrin_theta_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457661 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721160 |
| Cl2 | C14 | 1.722571 |
| O3 | C15 | 1.424879 |
| O3 | C13 | 1.343103 |
| O4 | C13 | 1.203748 |
| O5 | C23 | 1.369299 |
| O5 | C20 | 1.361048 |
| N6 | C17 | 1.148329 |
| C7 | C10 | 1.508688 |
| C7 | C9 | 1.517318 |
| C7 | C11 | 1.509677 |
| C7 | C8 | 1.500985 |
| C8 | C9 | 1.516605 |
| C8 | H29 | 1.084151 |
| C8 | C12 | 1.467379 |
| C9 | C13 | 1.471787 |
| C9 | H30 | 1.084138 |
| C10 | H31 | 1.087437 |
| C10 | H33 | 1.091455 |
| C10 | H32 | 1.091624 |
| C11 | H35 | 1.091319 |
| C11 | H36 | 1.089261 |
| C11 | H34 | 1.091570 |
| C12 | C14 | 1.326701 |
| C12 | H37 | 1.083513 |
| C15 | C16 | 1.510052 |
| C15 | H38 | 1.094100 |
| C15 | C17 | 1.463994 |
| C16 | C19 | 1.390060 |
| C16 | C18 | 1.389137 |
| C18 | C20 | 1.390040 |
| C18 | H39 | 1.082763 |
| C19 | C21 | 1.385828 |
| C19 | H40 | 1.083204 |
| C20 | C22 | 1.389006 |
| C21 | C22 | 1.385334 |
| C21 | H41 | 1.081998 |
| C22 | H42 | 1.082819 |
| C23 | C25 | 1.389354 |
| C23 | C24 | 1.387671 |
| C24 | C26 | 1.387345 |
| C24 | H43 | 1.082962 |
| C25 | H44 | 1.083076 |
| C25 | C27 | 1.387660 |
| C26 | H45 | 1.082475 |
| C26 | C28 | 1.387855 |
| C27 | H46 | 1.082418 |
| C27 | C28 | 1.388637 |
| C28 | H47 | 1.082034 |
Solvation input
| CPCM Dielectric | -0.03010111Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68673687 | Eh |
| Nuclear Repulsion | 2696.36941552 | Eh |
| Electronic Energy | -4747.05615239 | Eh |
| One Electron Energy | -8168.11335394 | Eh |
| Two Electron Energy | 3421.05720156 | Eh |
| Potential Energy | -4095.15569755 | Eh |
| Kinetic Energy | 2044.46896069 | Eh |
| Virial Ratio | 2.00304127 | |
| Dispersion correction | -0.023042894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.03915 | 14.28247 | 0.24333 |
| y | 29.92714 | -29.17519 | 0.75195 |
| z | -12.93204 | 11.43541 | -1.49663 |
| μ [Debye] | 4.30198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68673687 | Eh |
| Final Single Point Energy | -2050.70977976 | |
| CPCM Dielectric | -0.03010111 | Eh |
| Nuclear Repulsion | 2696.36941552 | Eh |
| Dispersion correction | -0.023042894 | Eh |
Report data
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