GENERAL INFO
| Title: | Cypermethrin_beta_CONF280_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457417 |
| 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 | 1.721428 |
| Cl2 | C14 | 1.722956 |
| O3 | C15 | 1.428076 |
| O3 | C13 | 1.338531 |
| O4 | C13 | 1.207090 |
| O5 | C23 | 1.374636 |
| O5 | C20 | 1.367848 |
| N6 | C17 | 1.149953 |
| C7 | C8 | 1.503996 |
| C7 | C9 | 1.516375 |
| C7 | C11 | 1.508967 |
| C7 | C10 | 1.509715 |
| C8 | C12 | 1.467863 |
| C8 | C9 | 1.514795 |
| C8 | H29 | 1.083000 |
| C9 | H30 | 1.084397 |
| C9 | C13 | 1.473271 |
| C10 | H32 | 1.090652 |
| C10 | H31 | 1.091325 |
| C10 | H33 | 1.087149 |
| C11 | H36 | 1.091050 |
| C11 | H34 | 1.088873 |
| C11 | H35 | 1.091111 |
| C12 | C14 | 1.326673 |
| C12 | H37 | 1.083656 |
| C15 | C16 | 1.508721 |
| C15 | C17 | 1.462488 |
| C15 | H38 | 1.094112 |
| C16 | C18 | 1.386713 |
| C16 | C19 | 1.390977 |
| C18 | C20 | 1.388855 |
| C18 | H39 | 1.082607 |
| C19 | H40 | 1.083225 |
| C19 | C21 | 1.385265 |
| C20 | C22 | 1.387073 |
| C21 | H41 | 1.081657 |
| C21 | C22 | 1.387512 |
| C22 | H42 | 1.082359 |
| C23 | C24 | 1.387246 |
| C23 | C25 | 1.390346 |
| C24 | H43 | 1.082812 |
| C24 | C26 | 1.387730 |
| C25 | H44 | 1.082841 |
| C25 | C27 | 1.387508 |
| C26 | H45 | 1.082122 |
| C26 | C28 | 1.388203 |
| C27 | C28 | 1.388812 |
| C27 | H46 | 1.082198 |
| C28 | H47 | 1.081729 |
Solvation input
| CPCM Dielectric | -0.03709920Eh |
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 | -2050.67054309 | Eh |
| Nuclear Repulsion | 2767.59820816 | Eh |
| Electronic Energy | -4818.26875125 | Eh |
| One Electron Energy | -8310.29474654 | Eh |
| Two Electron Energy | 3492.02599529 | Eh |
| Potential Energy | -4095.12067272 | Eh |
| Kinetic Energy | 2044.45012963 | Eh |
| Virial Ratio | 2.00304259 | |
| Dispersion correction | -0.025709047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53841 | -2.09235 | -1.55394 |
| y | 38.58519 | -36.97886 | 1.60634 |
| z | -4.24603 | 3.37029 | -0.87574 |
| μ [Debye] | 6.10135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67054309 | Eh |
| Final Single Point Energy | -2050.69625214 | |
| CPCM Dielectric | -0.0370992 | Eh |
| Nuclear Repulsion | 2767.59820816 | Eh |
| Dispersion correction | -0.025709047 | Eh |
Report data
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