GENERAL INFO
| Title: | Cypermethrin_zeta_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458256 |
| 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 | 1.721095 |
| Cl2 | C14 | 1.720310 |
| O3 | C13 | 1.340720 |
| O3 | C15 | 1.416279 |
| O4 | C13 | 1.206697 |
| O5 | C20 | 1.369875 |
| O5 | C23 | 1.375261 |
| N6 | C17 | 1.149902 |
| C7 | C8 | 1.497020 |
| C7 | C11 | 1.509256 |
| C7 | C9 | 1.518245 |
| C7 | C10 | 1.509887 |
| C8 | H29 | 1.083124 |
| C8 | C12 | 1.468234 |
| C8 | C9 | 1.522767 |
| C9 | C13 | 1.472616 |
| C9 | H30 | 1.084091 |
| C10 | H31 | 1.091116 |
| C10 | H32 | 1.087228 |
| C10 | H33 | 1.091158 |
| C11 | H34 | 1.090798 |
| C11 | H36 | 1.091165 |
| C11 | H35 | 1.089001 |
| C12 | H37 | 1.083115 |
| C12 | C14 | 1.327291 |
| C15 | C16 | 1.514375 |
| C15 | C17 | 1.463370 |
| C15 | H38 | 1.095476 |
| C16 | C18 | 1.385497 |
| C16 | C19 | 1.388810 |
| C18 | C20 | 1.387665 |
| C18 | H39 | 1.083416 |
| C19 | C21 | 1.386310 |
| C19 | H40 | 1.082636 |
| C20 | C22 | 1.385743 |
| C21 | C22 | 1.387711 |
| C21 | H41 | 1.081602 |
| C22 | H42 | 1.082265 |
| C23 | C25 | 1.390220 |
| C23 | C24 | 1.387694 |
| C24 | H43 | 1.082617 |
| C24 | C26 | 1.386466 |
| C25 | C27 | 1.388395 |
| C25 | H44 | 1.082324 |
| C26 | H45 | 1.081787 |
| C26 | C28 | 1.388240 |
| C27 | H46 | 1.082227 |
| C27 | C28 | 1.387562 |
| C28 | H47 | 1.081393 |
Solvation input
| CPCM Dielectric | -0.03746426Eh |
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 | -2050.66933892 | Eh |
| Nuclear Repulsion | 2999.22957426 | Eh |
| Electronic Energy | -5049.89891318 | Eh |
| One Electron Energy | -8773.89936017 | Eh |
| Two Electron Energy | 3724.00044699 | Eh |
| Potential Energy | -4095.13643584 | Eh |
| Kinetic Energy | 2044.46709692 | Eh |
| Virial Ratio | 2.00303367 | |
| Dispersion correction | -0.031599011 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.56108 | -9.23729 | -0.67621 |
| y | 13.17972 | -12.12336 | 1.05635 |
| z | 16.44251 | -14.77319 | 1.66932 |
| μ [Debye] | 5.30729 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66933892 | Eh |
| Final Single Point Energy | -2050.70093793 | |
| CPCM Dielectric | -0.03746426 | Eh |
| Nuclear Repulsion | 2999.22957426 | Eh |
| Dispersion correction | -0.031599011 | Eh |
Report data
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