GENERAL INFO
| Title: | Cypermethrin_zeta_CONF159_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420934 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.719313 |
| Cl2 | C14 | 1.720043 |
| O3 | C15 | 1.415231 |
| O3 | C13 | 1.348038 |
| O4 | C13 | 1.205022 |
| O5 | C20 | 1.369306 |
| O5 | C23 | 1.374952 |
| N6 | C17 | 1.150164 |
| C7 | C8 | 1.487956 |
| C7 | C10 | 1.508352 |
| C7 | C9 | 1.522941 |
| C7 | C11 | 1.509133 |
| C8 | H29 | 1.087454 |
| C8 | C12 | 1.479923 |
| C8 | C9 | 1.514627 |
| C9 | H30 | 1.083475 |
| C9 | C13 | 1.467670 |
| C10 | H31 | 1.091250 |
| C10 | H33 | 1.090997 |
| C10 | H32 | 1.087180 |
| C11 | H34 | 1.091413 |
| C11 | H35 | 1.090180 |
| C11 | H36 | 1.091267 |
| C12 | C14 | 1.325044 |
| C12 | H37 | 1.084053 |
| C15 | C16 | 1.513773 |
| C15 | C17 | 1.464343 |
| C15 | H38 | 1.095025 |
| C16 | C19 | 1.388767 |
| C16 | C18 | 1.387568 |
| C18 | H39 | 1.082791 |
| C18 | C20 | 1.388629 |
| C19 | H40 | 1.082469 |
| C19 | C21 | 1.386761 |
| C20 | C22 | 1.387042 |
| C21 | C22 | 1.386481 |
| C21 | H41 | 1.081578 |
| C22 | H42 | 1.082351 |
| C23 | C25 | 1.389444 |
| C23 | C24 | 1.386983 |
| C24 | C26 | 1.388161 |
| C24 | H43 | 1.082464 |
| C25 | H44 | 1.082874 |
| C25 | C27 | 1.387460 |
| C26 | H45 | 1.082055 |
| C26 | C28 | 1.387893 |
| C27 | H46 | 1.082106 |
| C27 | C28 | 1.388996 |
| C28 | H47 | 1.081707 |
Solvation input
| CPCM Dielectric | -0.03641690Eh |
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 | -2050.66985288 | Eh |
| Nuclear Repulsion | 2843.40928990 | Eh |
| Electronic Energy | -4894.07914278 | Eh |
| One Electron Energy | -8462.02907549 | Eh |
| Two Electron Energy | 3567.94993272 | Eh |
| Potential Energy | -4095.13277115 | Eh |
| Kinetic Energy | 2044.46291827 | Eh |
| Virial Ratio | 2.00303597 | |
| Dispersion correction | -0.027173998 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.15973 | 0.72141 | -1.43832 |
| y | -24.08582 | 23.96073 | -0.12509 |
| z | 29.16727 | -26.78699 | 2.38028 |
| μ [Debye] | 7.07612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66985288 | Eh |
| Final Single Point Energy | -2050.69702687 | |
| CPCM Dielectric | -0.0364169 | Eh |
| Nuclear Repulsion | 2843.4092899 | Eh |
| Dispersion correction | -0.027173998 | Eh |
Report data
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