GENERAL INFO
| Title: | Cypermethrin_beta_CONF212_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457389 |
| 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 | 1.721962 |
| Cl2 | C14 | 1.722454 |
| O3 | C15 | 1.427363 |
| O3 | C13 | 1.343466 |
| O4 | C13 | 1.205472 |
| O5 | C20 | 1.364587 |
| O5 | C23 | 1.376635 |
| N6 | C17 | 1.150008 |
| C7 | C10 | 1.507745 |
| C7 | C11 | 1.509205 |
| C7 | C9 | 1.517616 |
| C7 | C8 | 1.500305 |
| C8 | H29 | 1.083880 |
| C8 | C12 | 1.466955 |
| C8 | C9 | 1.515797 |
| C9 | H30 | 1.084004 |
| C9 | C13 | 1.472291 |
| C10 | H31 | 1.088010 |
| C10 | H33 | 1.091341 |
| C10 | H32 | 1.091650 |
| C11 | H34 | 1.091407 |
| C11 | H36 | 1.088983 |
| C11 | H35 | 1.090947 |
| C12 | C14 | 1.326934 |
| C12 | H37 | 1.083281 |
| C15 | C17 | 1.462934 |
| C15 | H38 | 1.093957 |
| C15 | C16 | 1.508296 |
| C16 | C18 | 1.389217 |
| C16 | C19 | 1.389779 |
| C18 | H39 | 1.082453 |
| C18 | C20 | 1.389763 |
| C19 | C21 | 1.386417 |
| C19 | H40 | 1.083058 |
| C20 | C22 | 1.389675 |
| C21 | H41 | 1.081768 |
| C21 | C22 | 1.385391 |
| C22 | H42 | 1.082629 |
| C23 | C25 | 1.388721 |
| C23 | C24 | 1.385961 |
| C24 | C26 | 1.388528 |
| C24 | H43 | 1.082729 |
| C25 | H44 | 1.083093 |
| C25 | C27 | 1.387088 |
| C26 | H45 | 1.082228 |
| C26 | C28 | 1.387737 |
| C27 | C28 | 1.389615 |
| C27 | H46 | 1.082076 |
| C28 | H47 | 1.081760 |
Solvation input
| CPCM Dielectric | -0.03557091Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67292308 | Eh |
| Nuclear Repulsion | 2722.36324174 | Eh |
| Electronic Energy | -4773.03616483 | Eh |
| One Electron Energy | -8220.38277920 | Eh |
| Two Electron Energy | 3447.34661438 | Eh |
| Potential Energy | -4095.11990319 | Eh |
| Kinetic Energy | 2044.44698011 | Eh |
| Virial Ratio | 2.00304529 | |
| Dispersion correction | -0.022871959 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.40861 | -15.92894 | -0.52034 |
| y | -2.93608 | 2.47967 | -0.45641 |
| z | 20.15491 | -20.03725 | 0.11766 |
| μ [Debye] | 1.78453 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67292308 | Eh |
| Final Single Point Energy | -2050.69579504 | |
| CPCM Dielectric | -0.03557091 | Eh |
| Nuclear Repulsion | 2722.36324174 | Eh |
| Dispersion correction | -0.022871959 | Eh |
Report data
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