GENERAL INFO
| Title: | Cypermethrin_beta_CONF85_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421689 |
| 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 | 1.721439 |
| Cl2 | C14 | 1.723295 |
| O3 | C15 | 1.416921 |
| O3 | C13 | 1.337835 |
| O4 | C13 | 1.207783 |
| O5 | C20 | 1.364231 |
| O5 | C23 | 1.377173 |
| N6 | C17 | 1.150541 |
| C7 | C10 | 1.509496 |
| C7 | C11 | 1.509851 |
| C7 | C8 | 1.498639 |
| C7 | C9 | 1.516802 |
| C8 | H29 | 1.083210 |
| C8 | C9 | 1.522759 |
| C8 | C12 | 1.467189 |
| C9 | H30 | 1.083902 |
| C9 | C13 | 1.471473 |
| C10 | H33 | 1.087531 |
| C10 | H31 | 1.091279 |
| C10 | H32 | 1.091303 |
| C11 | H36 | 1.089029 |
| C11 | H35 | 1.090955 |
| C11 | H34 | 1.091301 |
| C12 | H37 | 1.083491 |
| C12 | C14 | 1.327280 |
| C15 | H38 | 1.093604 |
| C15 | C17 | 1.469041 |
| C15 | C16 | 1.508742 |
| C16 | C19 | 1.385475 |
| C16 | C18 | 1.391926 |
| C18 | C20 | 1.387246 |
| C18 | H39 | 1.083254 |
| C19 | C21 | 1.389310 |
| C19 | H40 | 1.082227 |
| C20 | C22 | 1.392020 |
| C21 | H41 | 1.081596 |
| C21 | C22 | 1.382746 |
| C22 | H42 | 1.082632 |
| C23 | C25 | 1.388670 |
| C23 | C24 | 1.385613 |
| C24 | C26 | 1.388939 |
| C24 | H43 | 1.082658 |
| C25 | H44 | 1.083131 |
| C25 | C27 | 1.386937 |
| C26 | H45 | 1.082153 |
| C26 | C28 | 1.387898 |
| C27 | C28 | 1.389633 |
| C27 | H46 | 1.082012 |
| C28 | H47 | 1.081763 |
Solvation input
| CPCM Dielectric | -0.03972257Eh |
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 | -2050.67168317 | Eh |
| Nuclear Repulsion | 2886.10313697 | Eh |
| Electronic Energy | -4936.77482014 | Eh |
| One Electron Energy | -8547.56559109 | Eh |
| Two Electron Energy | 3610.79077094 | Eh |
| Potential Energy | -4095.12695510 | Eh |
| Kinetic Energy | 2044.45527193 | Eh |
| Virial Ratio | 2.00304062 | |
| Dispersion correction | -0.026503113 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.77667 | -14.03134 | -0.25468 |
| y | -7.04498 | 6.65049 | -0.39449 |
| z | 17.42402 | -14.64289 | 2.78112 |
| μ [Debye] | 7.16910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67168317 | Eh |
| Final Single Point Energy | -2050.69818629 | |
| CPCM Dielectric | -0.03972257 | Eh |
| Nuclear Repulsion | 2886.10313697 | Eh |
| Dispersion correction | -0.026503113 | Eh |
Report data
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