GENERAL INFO
| Title: | Cypermethrin_beta_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421730 |
| 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 | 1.720075 |
| Cl2 | C14 | 1.722059 |
| O3 | C15 | 1.417747 |
| O3 | C13 | 1.347754 |
| O4 | C13 | 1.205210 |
| O5 | C20 | 1.371269 |
| O5 | C23 | 1.370415 |
| N6 | C17 | 1.149945 |
| C7 | C9 | 1.516133 |
| C7 | C10 | 1.509178 |
| C7 | C8 | 1.490831 |
| C7 | C11 | 1.509578 |
| C8 | C9 | 1.528206 |
| C8 | C12 | 1.471465 |
| C8 | H29 | 1.085136 |
| C9 | C13 | 1.468064 |
| C9 | H30 | 1.083353 |
| C10 | H33 | 1.086744 |
| C10 | H32 | 1.091054 |
| C10 | H31 | 1.090959 |
| C11 | H36 | 1.091190 |
| C11 | H34 | 1.090804 |
| C11 | H35 | 1.089596 |
| C12 | C14 | 1.326560 |
| C12 | H37 | 1.083281 |
| C15 | C16 | 1.513786 |
| C15 | C17 | 1.463939 |
| C15 | H38 | 1.095291 |
| C16 | C19 | 1.386598 |
| C16 | C18 | 1.388831 |
| C18 | C20 | 1.384378 |
| C18 | H39 | 1.083085 |
| C19 | C21 | 1.388039 |
| C19 | H40 | 1.082777 |
| C20 | C22 | 1.389139 |
| C21 | C22 | 1.385275 |
| C21 | H41 | 1.081587 |
| C22 | H42 | 1.082648 |
| C23 | C24 | 1.389877 |
| C23 | C25 | 1.388857 |
| C24 | H43 | 1.082418 |
| C24 | C26 | 1.388676 |
| C25 | C27 | 1.386316 |
| C25 | H44 | 1.082651 |
| C26 | H45 | 1.082119 |
| C26 | C28 | 1.387461 |
| C27 | H46 | 1.082044 |
| C27 | C28 | 1.388875 |
| C28 | H47 | 1.081581 |
Solvation input
| CPCM Dielectric | -0.03795672Eh |
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 | -2050.67118118 | Eh |
| Nuclear Repulsion | 2892.39853448 | Eh |
| Electronic Energy | -4943.06971566 | Eh |
| One Electron Energy | -8560.89697059 | Eh |
| Two Electron Energy | 3617.82725493 | Eh |
| Potential Energy | -4095.13851892 | Eh |
| Kinetic Energy | 2044.46733774 | Eh |
| Virial Ratio | 2.00303445 | |
| Dispersion correction | -0.026655516 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.00867 | -7.01595 | -1.00728 |
| y | -11.17822 | 10.36577 | -0.81245 |
| z | 14.64166 | -13.01618 | 1.62548 |
| μ [Debye] | 5.28111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67118118 | Eh |
| Final Single Point Energy | -2050.69783669 | |
| CPCM Dielectric | -0.03795672 | Eh |
| Nuclear Repulsion | 2892.39853448 | Eh |
| Dispersion correction | -0.026655516 | Eh |
Report data
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