GENERAL INFO
| Title: | Cypermethrin_beta_CONF135_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457356 |
| 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 | 1.721494 |
| Cl2 | C14 | 1.722484 |
| O3 | C13 | 1.346567 |
| O3 | C15 | 1.421128 |
| O4 | C13 | 1.205020 |
| O5 | C20 | 1.365931 |
| O5 | C23 | 1.373218 |
| N6 | C17 | 1.149665 |
| C7 | C8 | 1.502709 |
| C7 | C9 | 1.518227 |
| C7 | C11 | 1.508559 |
| C7 | C10 | 1.508417 |
| C8 | H29 | 1.084005 |
| C8 | C9 | 1.512351 |
| C8 | C12 | 1.467748 |
| C9 | H30 | 1.084290 |
| C9 | C13 | 1.471466 |
| C10 | H33 | 1.091492 |
| C10 | H32 | 1.088141 |
| C10 | H31 | 1.091170 |
| C11 | H35 | 1.089171 |
| C11 | H34 | 1.091003 |
| C11 | H36 | 1.091248 |
| C12 | H37 | 1.083656 |
| C12 | C14 | 1.327012 |
| C15 | C17 | 1.465944 |
| C15 | H38 | 1.092652 |
| C15 | C16 | 1.513561 |
| C16 | C19 | 1.390814 |
| C16 | C18 | 1.386714 |
| C18 | H39 | 1.082837 |
| C18 | C20 | 1.389613 |
| C19 | H40 | 1.082314 |
| C19 | C21 | 1.385512 |
| C20 | C22 | 1.387346 |
| C21 | C22 | 1.385837 |
| C21 | H41 | 1.081631 |
| C22 | H42 | 1.082428 |
| C23 | C25 | 1.389595 |
| C23 | C24 | 1.387904 |
| C24 | C26 | 1.387293 |
| C24 | H43 | 1.082766 |
| C25 | C27 | 1.388002 |
| C25 | H44 | 1.082957 |
| C26 | H45 | 1.082135 |
| C26 | C28 | 1.388170 |
| C27 | C28 | 1.388475 |
| C27 | H46 | 1.082054 |
| C28 | H47 | 1.081722 |
Solvation input
| CPCM Dielectric | -0.03945572Eh |
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 | -2050.67130922 | Eh |
| Nuclear Repulsion | 2758.78393036 | Eh |
| Electronic Energy | -4809.45523958 | Eh |
| One Electron Energy | -8293.85079954 | Eh |
| Two Electron Energy | 3484.39555996 | Eh |
| Potential Energy | -4095.12223929 | Eh |
| Kinetic Energy | 2044.45093007 | Eh |
| Virial Ratio | 2.00304257 | |
| Dispersion correction | -0.024767671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.50726 | -22.86970 | 1.63756 |
| y | 10.20743 | -12.37790 | -2.17048 |
| z | 19.26017 | -17.40670 | 1.85347 |
| μ [Debye] | 8.36400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67130922 | Eh |
| Final Single Point Energy | -2050.69607689 | |
| CPCM Dielectric | -0.03945572 | Eh |
| Nuclear Repulsion | 2758.78393036 | Eh |
| Dispersion correction | -0.024767671 | Eh |
Report data
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