GENERAL INFO
| Title: | Cypermethrin_beta_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421922 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721395 |
| Cl2 | C14 | 1.722890 |
| O3 | C13 | 1.343155 |
| O3 | C15 | 1.419899 |
| O4 | C13 | 1.203285 |
| O5 | C23 | 1.370909 |
| O5 | C20 | 1.361022 |
| N6 | C17 | 1.148381 |
| C7 | C9 | 1.516258 |
| C7 | C10 | 1.508068 |
| C7 | C11 | 1.508976 |
| C7 | C8 | 1.504325 |
| C8 | C9 | 1.510096 |
| C8 | H29 | 1.084145 |
| C8 | C12 | 1.468943 |
| C9 | H30 | 1.084871 |
| C9 | C13 | 1.475409 |
| C10 | H31 | 1.091928 |
| C10 | H33 | 1.088687 |
| C10 | H32 | 1.091409 |
| C11 | H34 | 1.091462 |
| C11 | H35 | 1.089253 |
| C11 | H36 | 1.091418 |
| C12 | H37 | 1.083756 |
| C12 | C14 | 1.326795 |
| C15 | C17 | 1.464982 |
| C15 | H38 | 1.094836 |
| C15 | C16 | 1.510700 |
| C16 | C18 | 1.388299 |
| C16 | C19 | 1.386923 |
| C18 | C20 | 1.387573 |
| C18 | H39 | 1.083800 |
| C19 | H40 | 1.082537 |
| C19 | C21 | 1.387201 |
| C20 | C22 | 1.391518 |
| C21 | H41 | 1.081978 |
| C21 | C22 | 1.385913 |
| C22 | H42 | 1.082094 |
| C23 | C24 | 1.386413 |
| C23 | C25 | 1.389499 |
| C24 | H43 | 1.082949 |
| C24 | C26 | 1.387955 |
| C25 | C27 | 1.387062 |
| C25 | H44 | 1.083096 |
| C26 | H45 | 1.082383 |
| C26 | C28 | 1.387604 |
| C27 | H46 | 1.082472 |
| C27 | C28 | 1.388975 |
| C28 | H47 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.03160078Eh |
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 | -2050.68654723 | Eh |
| Nuclear Repulsion | 2685.29686025 | Eh |
| Electronic Energy | -4735.98340748 | Eh |
| One Electron Energy | -8145.97810623 | Eh |
| Two Electron Energy | 3409.99469875 | Eh |
| Potential Energy | -4095.15203091 | Eh |
| Kinetic Energy | 2044.46548368 | Eh |
| Virial Ratio | 2.00304288 | |
| Dispersion correction | -0.022689635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.94199 | -19.50529 | -0.56330 |
| y | 4.89183 | -4.51312 | 0.37871 |
| z | -7.43912 | 7.94255 | 0.50343 |
| μ [Debye] | 2.14802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68654723 | Eh |
| Final Single Point Energy | -2050.70923687 | |
| CPCM Dielectric | -0.03160078 | Eh |
| Nuclear Repulsion | 2685.29686025 | Eh |
| Dispersion correction | -0.022689635 | Eh |
Report data
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