GENERAL INFO
| Title: | Cypermethrin_zeta_CONF291_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458274 |
| 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 | 1.722092 |
| Cl2 | C14 | 1.722348 |
| O3 | C13 | 1.343692 |
| O3 | C15 | 1.423569 |
| O4 | C13 | 1.205419 |
| O5 | C23 | 1.379327 |
| O5 | C20 | 1.364150 |
| N6 | C17 | 1.150429 |
| C7 | C9 | 1.517941 |
| C7 | C11 | 1.508867 |
| C7 | C10 | 1.508195 |
| C7 | C8 | 1.500781 |
| C8 | C9 | 1.516560 |
| C8 | H29 | 1.084055 |
| C8 | C12 | 1.467077 |
| C9 | H30 | 1.083950 |
| C9 | C13 | 1.471148 |
| C10 | H33 | 1.091215 |
| C10 | H31 | 1.091155 |
| C10 | H32 | 1.087611 |
| C11 | H35 | 1.088889 |
| C11 | H34 | 1.090928 |
| C11 | H36 | 1.091180 |
| C12 | C14 | 1.326877 |
| C12 | H37 | 1.083462 |
| C15 | C17 | 1.466367 |
| C15 | H38 | 1.092360 |
| C15 | C16 | 1.511899 |
| C16 | C19 | 1.389122 |
| C16 | C18 | 1.389646 |
| C18 | C20 | 1.389017 |
| C18 | H39 | 1.081961 |
| C19 | C21 | 1.387120 |
| C19 | H40 | 1.082516 |
| C20 | C22 | 1.390187 |
| C21 | H41 | 1.081731 |
| C21 | C22 | 1.384355 |
| C22 | H42 | 1.082600 |
| C23 | C25 | 1.387522 |
| C23 | C24 | 1.385092 |
| C24 | H43 | 1.082509 |
| C24 | C26 | 1.388711 |
| C25 | C27 | 1.387511 |
| C25 | H44 | 1.082927 |
| C26 | C28 | 1.387863 |
| C26 | H45 | 1.081991 |
| C27 | H46 | 1.081965 |
| C27 | C28 | 1.389327 |
| C28 | H47 | 1.081800 |
Solvation input
| CPCM Dielectric | -0.03937400Eh |
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 | -2050.67174468 | Eh |
| Nuclear Repulsion | 2762.11483310 | Eh |
| Electronic Energy | -4812.78657778 | Eh |
| One Electron Energy | -8301.07233607 | Eh |
| Two Electron Energy | 3488.28575829 | Eh |
| Potential Energy | -4095.12571262 | Eh |
| Kinetic Energy | 2044.45396794 | Eh |
| Virial Ratio | 2.00304129 | |
| Dispersion correction | -0.023784124 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.53041 | -13.13132 | 1.39909 |
| y | -3.69505 | 5.29126 | 1.59622 |
| z | -22.25608 | 23.10442 | 0.84835 |
| μ [Debye] | 5.81013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67174468 | Eh |
| Final Single Point Energy | -2050.6955288 | |
| CPCM Dielectric | -0.039374 | Eh |
| Nuclear Repulsion | 2762.1148331 | Eh |
| Dispersion correction | -0.023784124 | Eh |
Report data
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