GENERAL INFO
| Title: | Cypermethrin_beta_CONF227_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457226 |
| 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 | 1.721054 |
| Cl2 | C14 | 1.720138 |
| O3 | C13 | 1.345764 |
| O3 | C15 | 1.425654 |
| O4 | C13 | 1.204421 |
| O5 | C20 | 1.361342 |
| O5 | C23 | 1.370440 |
| N6 | C17 | 1.148181 |
| C7 | C9 | 1.521199 |
| C7 | C10 | 1.507832 |
| C7 | C11 | 1.509507 |
| C7 | C8 | 1.487404 |
| C8 | C9 | 1.518371 |
| C8 | H29 | 1.087293 |
| C8 | C12 | 1.478867 |
| C9 | C13 | 1.469670 |
| C9 | H30 | 1.083768 |
| C10 | H33 | 1.087795 |
| C10 | H32 | 1.091666 |
| C10 | H31 | 1.091539 |
| C11 | H35 | 1.091223 |
| C11 | H36 | 1.090540 |
| C11 | H34 | 1.091911 |
| C12 | C14 | 1.325921 |
| C12 | H37 | 1.083995 |
| C15 | H38 | 1.093773 |
| C15 | C17 | 1.463359 |
| C15 | C16 | 1.510034 |
| C16 | C19 | 1.390043 |
| C16 | C18 | 1.388392 |
| C18 | H39 | 1.082703 |
| C18 | C20 | 1.390308 |
| C19 | H40 | 1.083206 |
| C19 | C21 | 1.385525 |
| C20 | C22 | 1.388548 |
| C21 | H41 | 1.081949 |
| C21 | C22 | 1.385889 |
| C22 | H42 | 1.082798 |
| C23 | C24 | 1.389412 |
| C23 | C25 | 1.386801 |
| C24 | H43 | 1.083251 |
| C24 | C26 | 1.387074 |
| C25 | C27 | 1.387863 |
| C25 | H44 | 1.082973 |
| C26 | H45 | 1.082460 |
| C26 | C28 | 1.388974 |
| C27 | H46 | 1.082473 |
| C27 | C28 | 1.387601 |
| C28 | H47 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.02877369Eh |
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 | -2050.68321109 | Eh |
| Nuclear Repulsion | 2860.96636950 | Eh |
| Electronic Energy | -4911.64958059 | Eh |
| One Electron Energy | -8497.91441835 | Eh |
| Two Electron Energy | 3586.26483777 | Eh |
| Potential Energy | -4095.16042615 | Eh |
| Kinetic Energy | 2044.47721506 | Eh |
| Virial Ratio | 2.00303549 | |
| Dispersion correction | -0.026287467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.58786 | -2.23742 | -1.64955 |
| y | -6.08010 | 5.65398 | -0.42612 |
| z | 23.59309 | -23.21693 | 0.37616 |
| μ [Debye] | 4.43477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68321109 | Eh |
| Final Single Point Energy | -2050.70949856 | |
| CPCM Dielectric | -0.02877369 | Eh |
| Nuclear Repulsion | 2860.9663695 | Eh |
| Dispersion correction | -0.026287467 | Eh |
Report data
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