GENERAL INFO
| Title: | Cypermethrin_beta_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457288 |
| 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 | 1.720772 |
| Cl2 | C14 | 1.722062 |
| O3 | C13 | 1.346841 |
| O3 | C15 | 1.414409 |
| O4 | C13 | 1.202780 |
| O5 | C20 | 1.366524 |
| O5 | C23 | 1.370037 |
| N6 | C17 | 1.148745 |
| C7 | C9 | 1.517589 |
| C7 | C10 | 1.507967 |
| C7 | C8 | 1.501002 |
| C7 | C11 | 1.509012 |
| C8 | H29 | 1.084721 |
| C8 | C9 | 1.514731 |
| C8 | C12 | 1.470738 |
| C9 | H30 | 1.084367 |
| C9 | C13 | 1.472286 |
| C10 | H33 | 1.087829 |
| C10 | H32 | 1.091584 |
| C10 | H31 | 1.091853 |
| C11 | H36 | 1.091417 |
| C11 | H34 | 1.089569 |
| C11 | H35 | 1.091607 |
| C12 | C14 | 1.326046 |
| C12 | H37 | 1.083540 |
| C15 | C16 | 1.515989 |
| C15 | C17 | 1.465209 |
| C15 | H38 | 1.096237 |
| C16 | C19 | 1.390639 |
| C16 | C18 | 1.384679 |
| C18 | H39 | 1.083336 |
| C18 | C20 | 1.389630 |
| C19 | H40 | 1.083287 |
| C19 | C21 | 1.385174 |
| C20 | C22 | 1.385238 |
| C21 | C22 | 1.388061 |
| C21 | H41 | 1.082274 |
| C22 | H42 | 1.082691 |
| C23 | C24 | 1.387905 |
| C23 | C25 | 1.390855 |
| C24 | H43 | 1.083147 |
| C24 | C26 | 1.387876 |
| C25 | H44 | 1.083033 |
| C25 | C27 | 1.387181 |
| C26 | H45 | 1.082537 |
| C26 | C28 | 1.388261 |
| C27 | C28 | 1.388418 |
| C27 | H46 | 1.082539 |
| C28 | H47 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03120856Eh |
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 | -2050.68562720 | Eh |
| Nuclear Repulsion | 2897.98657832 | Eh |
| Electronic Energy | -4948.67220552 | Eh |
| One Electron Energy | -8571.23139246 | Eh |
| Two Electron Energy | 3622.55918694 | Eh |
| Potential Energy | -4095.14312932 | Eh |
| Kinetic Energy | 2044.45750212 | Eh |
| Virial Ratio | 2.00304635 | |
| Dispersion correction | -0.028460883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.44012 | -13.18877 | -0.74865 |
| y | -11.17144 | 10.49309 | -0.67835 |
| z | 1.24455 | -0.61886 | 0.62569 |
| μ [Debye] | 3.02050 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6856272 | Eh |
| Final Single Point Energy | -2050.71408808 | |
| CPCM Dielectric | -0.03120856 | Eh |
| Nuclear Repulsion | 2897.98657832 | Eh |
| Dispersion correction | -0.028460883 | Eh |
Report data
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