GENERAL INFO
| Title: | Cypermethrin_zeta_CONF129_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458057 |
| 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 | 1.720375 |
| Cl2 | C14 | 1.719007 |
| O3 | C13 | 1.345946 |
| O3 | C15 | 1.422299 |
| O4 | C13 | 1.204281 |
| O5 | C20 | 1.364070 |
| O5 | C23 | 1.370203 |
| N6 | C17 | 1.148670 |
| C7 | C8 | 1.486944 |
| C7 | C10 | 1.507737 |
| C7 | C11 | 1.509457 |
| C7 | C9 | 1.521895 |
| C8 | C12 | 1.478687 |
| C8 | H29 | 1.087486 |
| C8 | C9 | 1.517840 |
| C9 | H30 | 1.083718 |
| C9 | C13 | 1.468435 |
| C10 | H32 | 1.091677 |
| C10 | H31 | 1.091386 |
| C10 | H33 | 1.087810 |
| C11 | H34 | 1.091722 |
| C11 | H36 | 1.090606 |
| C11 | H35 | 1.091336 |
| C12 | H37 | 1.083961 |
| C12 | C14 | 1.325906 |
| C15 | C16 | 1.512055 |
| C15 | H38 | 1.092916 |
| C15 | C17 | 1.466547 |
| C16 | C19 | 1.391648 |
| C16 | C18 | 1.385584 |
| C18 | H39 | 1.083097 |
| C18 | C20 | 1.389379 |
| C19 | H40 | 1.082874 |
| C19 | C21 | 1.385199 |
| C20 | C22 | 1.386412 |
| C21 | C22 | 1.387114 |
| C21 | H41 | 1.082046 |
| C22 | H42 | 1.082675 |
| C23 | C25 | 1.387403 |
| C23 | C24 | 1.390263 |
| C24 | H43 | 1.083156 |
| C24 | C26 | 1.387360 |
| C25 | H44 | 1.082934 |
| C25 | C27 | 1.387454 |
| C26 | H45 | 1.082448 |
| C26 | C28 | 1.388462 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.387843 |
| C28 | H47 | 1.082013 |
Solvation input
| CPCM Dielectric | -0.03165275Eh |
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 | -2050.68218037 | Eh |
| Nuclear Repulsion | 2904.08734948 | Eh |
| Electronic Energy | -4954.76952985 | Eh |
| One Electron Energy | -8584.67702705 | Eh |
| Two Electron Energy | 3629.90749721 | Eh |
| Potential Energy | -4095.16990337 | Eh |
| Kinetic Energy | 2044.48772300 | Eh |
| Virial Ratio | 2.00302983 | |
| Dispersion correction | -0.027472446 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.90147 | 4.54421 | -0.35726 |
| y | 3.60434 | -1.77317 | 1.83117 |
| z | -23.23927 | 24.67322 | 1.43395 |
| μ [Debye] | 5.98107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68218037 | Eh |
| Final Single Point Energy | -2050.70965282 | |
| CPCM Dielectric | -0.03165275 | Eh |
| Nuclear Repulsion | 2904.08734948 | Eh |
| Dispersion correction | -0.027472446 | Eh |
Report data
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