GENERAL INFO
| Title: | Cypermethrin_beta_CONF86_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457492 |
| 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 | 1.720958 |
| Cl2 | C14 | 1.723379 |
| O3 | C15 | 1.415430 |
| O3 | C13 | 1.337284 |
| O4 | C13 | 1.207631 |
| O5 | C20 | 1.364088 |
| O5 | C23 | 1.376504 |
| N6 | C17 | 1.150798 |
| C7 | C10 | 1.509391 |
| C7 | C11 | 1.510094 |
| C7 | C8 | 1.499009 |
| C7 | C9 | 1.517447 |
| C8 | H29 | 1.083185 |
| C8 | C9 | 1.522857 |
| C8 | C12 | 1.467231 |
| C9 | H30 | 1.083870 |
| C9 | C13 | 1.471214 |
| C10 | H33 | 1.086960 |
| C10 | H31 | 1.091000 |
| C10 | H32 | 1.090979 |
| C11 | H35 | 1.088933 |
| C11 | H34 | 1.090903 |
| C11 | H36 | 1.091184 |
| C12 | H37 | 1.083348 |
| C12 | C14 | 1.327487 |
| C15 | H38 | 1.093962 |
| C15 | C17 | 1.468445 |
| C15 | C16 | 1.509531 |
| C16 | C19 | 1.385625 |
| C16 | C18 | 1.391418 |
| C18 | C20 | 1.387219 |
| C18 | H39 | 1.082891 |
| C19 | C21 | 1.388837 |
| C19 | H40 | 1.082109 |
| C20 | C22 | 1.391655 |
| C21 | H41 | 1.081472 |
| C21 | C22 | 1.382840 |
| C22 | H42 | 1.082322 |
| C23 | C25 | 1.388678 |
| C23 | C24 | 1.385508 |
| C24 | C26 | 1.388469 |
| C24 | H43 | 1.082404 |
| C25 | H44 | 1.082823 |
| C25 | C27 | 1.386766 |
| C26 | H45 | 1.081821 |
| C26 | C28 | 1.387741 |
| C27 | C28 | 1.389172 |
| C27 | H46 | 1.081917 |
| C28 | H47 | 1.081611 |
Solvation input
| CPCM Dielectric | -0.03971862Eh |
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 | -2050.67165375 | Eh |
| Nuclear Repulsion | 2887.91396207 | Eh |
| Electronic Energy | -4938.58561582 | Eh |
| One Electron Energy | -8551.06800545 | Eh |
| Two Electron Energy | 3612.48238963 | Eh |
| Potential Energy | -4095.13883775 | Eh |
| Kinetic Energy | 2044.46718400 | Eh |
| Virial Ratio | 2.00303476 | |
| Dispersion correction | -0.026610177 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.67299 | -13.97333 | -0.30033 |
| y | -6.01147 | 5.74310 | -0.26838 |
| z | 18.28722 | -15.49813 | 2.78909 |
| μ [Debye] | 7.16283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67165375 | Eh |
| Final Single Point Energy | -2050.69826392 | |
| CPCM Dielectric | -0.03971862 | Eh |
| Nuclear Repulsion | 2887.91396207 | Eh |
| Dispersion correction | -0.026610177 | Eh |
Report data
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