GENERAL INFO
| Title: | Cypermethrin_zeta_CONF129_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458227 |
| 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 | 1.720812 |
| Cl2 | C14 | 1.718976 |
| O3 | C13 | 1.347072 |
| O3 | C15 | 1.423029 |
| O4 | C13 | 1.206630 |
| O5 | C20 | 1.369057 |
| O5 | C23 | 1.375244 |
| N6 | C17 | 1.150240 |
| C7 | C8 | 1.485378 |
| C7 | C10 | 1.507690 |
| C7 | C11 | 1.508824 |
| C7 | C9 | 1.523130 |
| C8 | C12 | 1.478146 |
| C8 | H29 | 1.087323 |
| C8 | C9 | 1.518003 |
| C9 | H30 | 1.083557 |
| C9 | C13 | 1.465983 |
| C10 | H32 | 1.091233 |
| C10 | H31 | 1.091077 |
| C10 | H33 | 1.087659 |
| C11 | H34 | 1.091523 |
| C11 | H36 | 1.090444 |
| C11 | H35 | 1.091117 |
| C12 | H37 | 1.084115 |
| C12 | C14 | 1.326065 |
| C15 | C16 | 1.511897 |
| C15 | H38 | 1.092605 |
| C15 | C17 | 1.466273 |
| C16 | C19 | 1.391345 |
| C16 | C18 | 1.385749 |
| C18 | H39 | 1.082942 |
| C18 | C20 | 1.388931 |
| C19 | H40 | 1.082493 |
| C19 | C21 | 1.385449 |
| C20 | C22 | 1.386105 |
| C21 | C22 | 1.387355 |
| C21 | H41 | 1.081635 |
| C22 | H42 | 1.082335 |
| C23 | C25 | 1.386873 |
| C23 | C24 | 1.390382 |
| C24 | H43 | 1.083131 |
| C24 | C26 | 1.387303 |
| C25 | H44 | 1.082791 |
| C25 | C27 | 1.388064 |
| C26 | H45 | 1.082306 |
| C26 | C28 | 1.389106 |
| C27 | H46 | 1.082217 |
| C27 | C28 | 1.388088 |
| C28 | H47 | 1.081717 |
Solvation input
| CPCM Dielectric | -0.03774694Eh |
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 | -2050.66907956 | Eh |
| Nuclear Repulsion | 2914.54661204 | Eh |
| Electronic Energy | -4965.21569160 | Eh |
| One Electron Energy | -8605.79514068 | Eh |
| Two Electron Energy | 3640.57944907 | Eh |
| Potential Energy | -4095.13752740 | Eh |
| Kinetic Energy | 2044.46844783 | Eh |
| Virial Ratio | 2.00303288 | |
| Dispersion correction | -0.027740717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.00712 | 4.68737 | -0.31975 |
| y | 4.08270 | -2.08652 | 1.99618 |
| z | -23.07599 | 24.57712 | 1.50113 |
| μ [Debye] | 6.40028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66907956 | Eh |
| Final Single Point Energy | -2050.69682028 | |
| CPCM Dielectric | -0.03774694 | Eh |
| Nuclear Repulsion | 2914.54661204 | Eh |
| Dispersion correction | -0.027740717 | Eh |
Report data
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