GENERAL INFO
| Title: | Cypermethrin_beta_CONF358_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457441 |
| 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 | 1.721229 |
| Cl2 | C14 | 1.722665 |
| O3 | C13 | 1.345409 |
| O3 | C15 | 1.420895 |
| O4 | C13 | 1.206027 |
| O5 | C20 | 1.367087 |
| O5 | C23 | 1.376136 |
| N6 | C17 | 1.150195 |
| C7 | C9 | 1.515269 |
| C7 | C11 | 1.509967 |
| C7 | C8 | 1.498855 |
| C7 | C10 | 1.509041 |
| C8 | C12 | 1.467022 |
| C8 | H29 | 1.084074 |
| C8 | C9 | 1.523048 |
| C9 | C13 | 1.469296 |
| C9 | H30 | 1.083406 |
| C10 | H31 | 1.091255 |
| C10 | H33 | 1.086831 |
| C10 | H32 | 1.091167 |
| C11 | H35 | 1.091010 |
| C11 | H36 | 1.088895 |
| C11 | H34 | 1.091272 |
| C12 | C14 | 1.326992 |
| C12 | H37 | 1.083381 |
| C15 | C16 | 1.506415 |
| C15 | H38 | 1.093825 |
| C15 | C17 | 1.468007 |
| C16 | C19 | 1.386834 |
| C16 | C18 | 1.389678 |
| C18 | H39 | 1.083872 |
| C18 | C20 | 1.385884 |
| C19 | C21 | 1.387989 |
| C19 | H40 | 1.082159 |
| C20 | C22 | 1.391813 |
| C21 | H41 | 1.081636 |
| C21 | C22 | 1.384758 |
| C22 | H42 | 1.082184 |
| C23 | C24 | 1.388834 |
| C23 | C25 | 1.385812 |
| C24 | C26 | 1.386800 |
| C24 | H43 | 1.082942 |
| C25 | C27 | 1.388699 |
| C25 | H44 | 1.082521 |
| C26 | C28 | 1.389300 |
| C26 | H45 | 1.081961 |
| C27 | C28 | 1.387652 |
| C27 | H46 | 1.081991 |
| C28 | H47 | 1.081790 |
Solvation input
| CPCM Dielectric | -0.03825877Eh |
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 | -2050.67369991 | Eh |
| Nuclear Repulsion | 2622.25225384 | Eh |
| Electronic Energy | -4672.92595376 | Eh |
| One Electron Energy | -8020.00954065 | Eh |
| Two Electron Energy | 3347.08358689 | Eh |
| Potential Energy | -4095.13091510 | Eh |
| Kinetic Energy | 2044.45721519 | Eh |
| Virial Ratio | 2.00304065 | |
| Dispersion correction | -0.022040698 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.38111 | -14.33753 | -0.95642 |
| y | 27.16761 | -25.25350 | 1.91411 |
| z | -19.32501 | 20.29979 | 0.97478 |
| μ [Debye] | 5.97660 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67369991 | Eh |
| Final Single Point Energy | -2050.69574061 | |
| CPCM Dielectric | -0.03825877 | Eh |
| Nuclear Repulsion | 2622.25225384 | Eh |
| Dispersion correction | -0.022040698 | Eh |
Report data
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