GENERAL INFO
| Title: | Cypermethrin_beta_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457162 |
| 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 | 1.721501 |
| Cl2 | C14 | 1.722983 |
| O3 | C15 | 1.423339 |
| O3 | C13 | 1.345106 |
| O4 | C13 | 1.203111 |
| O5 | C20 | 1.361126 |
| O5 | C23 | 1.369714 |
| N6 | C17 | 1.148425 |
| C7 | C10 | 1.508705 |
| C7 | C8 | 1.500858 |
| C7 | C11 | 1.509377 |
| C7 | C9 | 1.517510 |
| C8 | H29 | 1.084033 |
| C8 | C9 | 1.516213 |
| C8 | C12 | 1.467547 |
| C9 | C13 | 1.473415 |
| C9 | H30 | 1.084255 |
| C10 | H31 | 1.087538 |
| C10 | H32 | 1.091931 |
| C10 | H33 | 1.091477 |
| C11 | H34 | 1.091444 |
| C11 | H36 | 1.091670 |
| C11 | H35 | 1.089392 |
| C12 | C14 | 1.327045 |
| C12 | H37 | 1.083477 |
| C15 | C16 | 1.507951 |
| C15 | C17 | 1.465645 |
| C15 | H38 | 1.093636 |
| C16 | C18 | 1.391190 |
| C16 | C19 | 1.386466 |
| C18 | H39 | 1.083920 |
| C18 | C20 | 1.386674 |
| C19 | C21 | 1.388755 |
| C19 | H40 | 1.082488 |
| C20 | C22 | 1.391255 |
| C21 | H41 | 1.081952 |
| C21 | C22 | 1.383432 |
| C22 | H42 | 1.082819 |
| C23 | C25 | 1.389975 |
| C23 | C24 | 1.387476 |
| C24 | C26 | 1.387553 |
| C24 | H43 | 1.083176 |
| C25 | H44 | 1.082982 |
| C25 | C27 | 1.387358 |
| C26 | H45 | 1.082532 |
| C26 | C28 | 1.387994 |
| C27 | C28 | 1.388598 |
| C27 | H46 | 1.082584 |
| C28 | H47 | 1.082044 |
Solvation input
| CPCM Dielectric | -0.02984762Eh |
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 | -2050.68622565 | Eh |
| Nuclear Repulsion | 2684.75034205 | Eh |
| Electronic Energy | -4735.43656769 | Eh |
| One Electron Energy | -8144.87676531 | Eh |
| Two Electron Energy | 3409.44019762 | Eh |
| Potential Energy | -4095.14911015 | Eh |
| Kinetic Energy | 2044.46288451 | Eh |
| Virial Ratio | 2.00304400 | |
| Dispersion correction | -0.022555999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.40180 | -14.01021 | -0.60842 |
| y | 10.90589 | -10.56260 | 0.34329 |
| z | -25.06464 | 24.98205 | -0.08259 |
| μ [Debye] | 1.78803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68622565 | Eh |
| Final Single Point Energy | -2050.70878165 | |
| CPCM Dielectric | -0.02984762 | Eh |
| Nuclear Repulsion | 2684.75034205 | Eh |
| Dispersion correction | -0.022555999 | Eh |
Report data
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