GENERAL INFO
| Title: | Cypermethrin_beta_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421848 |
| 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 | 1.722277 |
| Cl2 | C14 | 1.723826 |
| O3 | C15 | 1.416740 |
| O3 | C13 | 1.339599 |
| O4 | C13 | 1.204661 |
| O5 | C20 | 1.359561 |
| O5 | C23 | 1.372002 |
| N6 | C17 | 1.148912 |
| C7 | C10 | 1.509280 |
| C7 | C11 | 1.509357 |
| C7 | C8 | 1.500038 |
| C7 | C9 | 1.516295 |
| C8 | H29 | 1.082817 |
| C8 | C9 | 1.519251 |
| C8 | C12 | 1.467419 |
| C9 | H30 | 1.084419 |
| C9 | C13 | 1.474145 |
| C10 | H32 | 1.087965 |
| C10 | H33 | 1.091802 |
| C10 | H31 | 1.091483 |
| C11 | H36 | 1.089429 |
| C11 | H35 | 1.091214 |
| C11 | H34 | 1.091478 |
| C12 | H37 | 1.083320 |
| C12 | C14 | 1.326961 |
| C15 | H38 | 1.093844 |
| C15 | C17 | 1.470373 |
| C15 | C16 | 1.508873 |
| C16 | C19 | 1.385749 |
| C16 | C18 | 1.391874 |
| C18 | C20 | 1.387760 |
| C18 | H39 | 1.083457 |
| C19 | C21 | 1.389327 |
| C19 | H40 | 1.082647 |
| C20 | C22 | 1.392166 |
| C21 | H41 | 1.082059 |
| C21 | C22 | 1.382620 |
| C22 | H42 | 1.083131 |
| C23 | C25 | 1.388931 |
| C23 | C24 | 1.385838 |
| C24 | C26 | 1.388776 |
| C24 | H43 | 1.083009 |
| C25 | H44 | 1.083093 |
| C25 | C27 | 1.386965 |
| C26 | H45 | 1.082322 |
| C26 | C28 | 1.387564 |
| C27 | C28 | 1.388977 |
| C27 | H46 | 1.082233 |
| C28 | H47 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03352663Eh |
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 | -2050.68497394 | Eh |
| Nuclear Repulsion | 2880.23476433 | Eh |
| Electronic Energy | -4930.91973827 | Eh |
| One Electron Energy | -8535.86300423 | Eh |
| Two Electron Energy | 3604.94326596 | Eh |
| Potential Energy | -4095.15577358 | Eh |
| Kinetic Energy | 2044.47079964 | Eh |
| Virial Ratio | 2.00303950 | |
| Dispersion correction | -0.026346115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.94403 | -14.22666 | -0.28263 |
| y | -8.65295 | 8.19086 | -0.46209 |
| z | 14.99018 | -12.41244 | 2.57774 |
| μ [Debye] | 6.69520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68497394 | Eh |
| Final Single Point Energy | -2050.71132005 | |
| CPCM Dielectric | -0.03352663 | Eh |
| Nuclear Repulsion | 2880.23476433 | Eh |
| Dispersion correction | -0.026346115 | Eh |
Report data
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