GENERAL INFO
| Title: | Cypermethrin_beta_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457283 |
| 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 | 1.721129 |
| Cl2 | C14 | 1.722793 |
| O3 | C13 | 1.344966 |
| O3 | C15 | 1.416165 |
| O4 | C13 | 1.202575 |
| O5 | C20 | 1.360132 |
| O5 | C23 | 1.371611 |
| N6 | C17 | 1.148618 |
| C7 | C10 | 1.508069 |
| C7 | C8 | 1.502857 |
| C7 | C11 | 1.508523 |
| C7 | C9 | 1.517361 |
| C8 | H29 | 1.084351 |
| C8 | C9 | 1.511620 |
| C8 | C12 | 1.469645 |
| C9 | H30 | 1.084541 |
| C9 | C13 | 1.473388 |
| C10 | H32 | 1.091467 |
| C10 | H33 | 1.088162 |
| C10 | H31 | 1.091941 |
| C11 | H36 | 1.091559 |
| C11 | H34 | 1.089490 |
| C11 | H35 | 1.091717 |
| C12 | H37 | 1.083758 |
| C12 | C14 | 1.326790 |
| C15 | C17 | 1.465363 |
| C15 | C16 | 1.513686 |
| C15 | H38 | 1.095543 |
| C16 | C19 | 1.388876 |
| C16 | C18 | 1.385533 |
| C18 | H39 | 1.083306 |
| C18 | C20 | 1.390051 |
| C19 | H40 | 1.082834 |
| C19 | C21 | 1.385337 |
| C20 | C22 | 1.389657 |
| C21 | H41 | 1.082083 |
| C21 | C22 | 1.387275 |
| C22 | H42 | 1.081985 |
| C23 | C24 | 1.386262 |
| C23 | C25 | 1.389122 |
| C24 | C26 | 1.388351 |
| C24 | H43 | 1.082887 |
| C25 | C27 | 1.387081 |
| C25 | H44 | 1.083113 |
| C26 | H45 | 1.082339 |
| C26 | C28 | 1.387548 |
| C27 | H46 | 1.082387 |
| C27 | C28 | 1.389200 |
| C28 | H47 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03223687Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68642098 | Eh |
| Nuclear Repulsion | 2700.67813646 | Eh |
| Electronic Energy | -4751.36455744 | Eh |
| One Electron Energy | -8176.86678588 | Eh |
| Two Electron Energy | 3425.50222844 | Eh |
| Potential Energy | -4095.15181314 | Eh |
| Kinetic Energy | 2044.46539216 | Eh |
| Virial Ratio | 2.00304286 | |
| Dispersion correction | -0.022822852 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.31622 | -20.66580 | -0.34958 |
| y | 1.66534 | -1.56351 | 0.10183 |
| z | -1.65539 | 2.29476 | 0.63937 |
| μ [Debye] | 1.87020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68642098 | Eh |
| Final Single Point Energy | -2050.70924383 | |
| CPCM Dielectric | -0.03223687 | Eh |
| Nuclear Repulsion | 2700.67813646 | Eh |
| Dispersion correction | -0.022822852 | Eh |
Report data
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