GENERAL INFO
| Title: | Cypermethrin_beta_CONF323_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421749 |
| 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 | 1.721954 |
| Cl2 | C14 | 1.722424 |
| O3 | C13 | 1.338361 |
| O3 | C15 | 1.425796 |
| O4 | C13 | 1.206562 |
| O5 | C20 | 1.367449 |
| O5 | C23 | 1.374975 |
| N6 | C17 | 1.150038 |
| C7 | C10 | 1.508758 |
| C7 | C9 | 1.514997 |
| C7 | C11 | 1.508474 |
| C7 | C8 | 1.506042 |
| C8 | C9 | 1.511362 |
| C8 | C12 | 1.468396 |
| C8 | H29 | 1.083079 |
| C9 | H30 | 1.084689 |
| C9 | C13 | 1.475812 |
| C10 | H31 | 1.091498 |
| C10 | H33 | 1.088218 |
| C10 | H32 | 1.091157 |
| C11 | H35 | 1.091138 |
| C11 | H34 | 1.091343 |
| C11 | H36 | 1.089109 |
| C12 | H37 | 1.083621 |
| C12 | C14 | 1.326870 |
| C15 | C16 | 1.508269 |
| C15 | C17 | 1.463431 |
| C15 | H38 | 1.094310 |
| C16 | C19 | 1.387253 |
| C16 | C18 | 1.390249 |
| C18 | C20 | 1.386700 |
| C18 | H39 | 1.084094 |
| C19 | C21 | 1.387845 |
| C19 | H40 | 1.081958 |
| C20 | C22 | 1.389254 |
| C21 | H41 | 1.081470 |
| C21 | C22 | 1.384742 |
| C22 | H42 | 1.082370 |
| C23 | C24 | 1.389431 |
| C23 | C25 | 1.386596 |
| C24 | H43 | 1.082712 |
| C24 | C26 | 1.387150 |
| C25 | H44 | 1.082495 |
| C25 | C27 | 1.388129 |
| C26 | H45 | 1.081991 |
| C26 | C28 | 1.388875 |
| C27 | C28 | 1.387856 |
| C27 | H46 | 1.082003 |
| C28 | H47 | 1.081697 |
Solvation input
| CPCM Dielectric | -0.03762126Eh |
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 | -2050.67088225 | Eh |
| Nuclear Repulsion | 2787.31991316 | Eh |
| Electronic Energy | -4837.99079541 | Eh |
| One Electron Energy | -8349.96205770 | Eh |
| Two Electron Energy | 3511.97126229 | Eh |
| Potential Energy | -4095.12726550 | Eh |
| Kinetic Energy | 2044.45638324 | Eh |
| Virial Ratio | 2.00303968 | |
| Dispersion correction | -0.025427324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.11817 | -17.83574 | 0.28243 |
| y | 13.84354 | -14.22378 | -0.38024 |
| z | 23.65675 | -21.87688 | 1.77988 |
| μ [Debye] | 4.68154 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67088225 | Eh |
| Final Single Point Energy | -2050.69630958 | |
| CPCM Dielectric | -0.03762126 | Eh |
| Nuclear Repulsion | 2787.31991316 | Eh |
| Dispersion correction | -0.025427324 | Eh |
Report data
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