GENERAL INFO
| Title: | Cypermethrin_beta_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457329 |
| 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 | 1.721298 |
| Cl2 | C14 | 1.723035 |
| O3 | C15 | 1.422085 |
| O3 | C13 | 1.344081 |
| O4 | C13 | 1.203854 |
| O5 | C20 | 1.362978 |
| O5 | C23 | 1.369445 |
| N6 | C17 | 1.148268 |
| C7 | C10 | 1.509189 |
| C7 | C11 | 1.510230 |
| C7 | C8 | 1.499950 |
| C7 | C9 | 1.514784 |
| C8 | H29 | 1.084260 |
| C8 | C9 | 1.521015 |
| C8 | C12 | 1.467205 |
| C9 | H30 | 1.083979 |
| C9 | C13 | 1.472473 |
| C10 | H33 | 1.087606 |
| C10 | H32 | 1.092057 |
| C10 | H31 | 1.091934 |
| C11 | H36 | 1.091788 |
| C11 | H34 | 1.091485 |
| C11 | H35 | 1.089320 |
| C12 | H37 | 1.083415 |
| C12 | C14 | 1.327122 |
| C15 | C17 | 1.465207 |
| C15 | H38 | 1.095399 |
| C15 | C16 | 1.511194 |
| C16 | C18 | 1.385477 |
| C16 | C19 | 1.389723 |
| C18 | H39 | 1.083086 |
| C18 | C20 | 1.389116 |
| C19 | H40 | 1.082907 |
| C19 | C21 | 1.385771 |
| C20 | C22 | 1.387485 |
| C21 | H41 | 1.081930 |
| C21 | C22 | 1.386973 |
| C22 | H42 | 1.082700 |
| C23 | C25 | 1.390126 |
| C23 | C24 | 1.387579 |
| C24 | H43 | 1.082795 |
| C24 | C26 | 1.387450 |
| C25 | C27 | 1.387236 |
| C25 | H44 | 1.083024 |
| C26 | C28 | 1.387812 |
| C26 | H45 | 1.082332 |
| C27 | C28 | 1.388430 |
| C27 | H46 | 1.082414 |
| C28 | H47 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03119342Eh |
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 | -2050.68593516 | Eh |
| Nuclear Repulsion | 2743.48158622 | Eh |
| Electronic Energy | -4794.16752138 | Eh |
| One Electron Energy | -8262.36553180 | Eh |
| Two Electron Energy | 3468.19801042 | Eh |
| Potential Energy | -4095.15613041 | Eh |
| Kinetic Energy | 2044.47019525 | Eh |
| Virial Ratio | 2.00304027 | |
| Dispersion correction | -0.023542564 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.01821 | -10.21904 | -1.20083 |
| y | 1.58758 | -2.24292 | -0.65533 |
| z | 26.29401 | -25.54646 | 0.74755 |
| μ [Debye] | 3.96250 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68593516 | Eh |
| Final Single Point Energy | -2050.70947772 | |
| CPCM Dielectric | -0.03119342 | Eh |
| Nuclear Repulsion | 2743.48158622 | Eh |
| Dispersion correction | -0.023542564 | Eh |
Report data
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