GENERAL INFO
| Title: | Cypermethrin_zeta_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458105 |
| 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 | 1.721299 |
| Cl2 | C14 | 1.723031 |
| O3 | C13 | 1.343336 |
| O3 | C15 | 1.425663 |
| O4 | C13 | 1.203873 |
| O5 | C23 | 1.370791 |
| O5 | C20 | 1.362619 |
| N6 | C17 | 1.148318 |
| C7 | C11 | 1.510118 |
| C7 | C9 | 1.516543 |
| C7 | C8 | 1.499969 |
| C7 | C10 | 1.509246 |
| C8 | C12 | 1.467737 |
| C8 | H29 | 1.084105 |
| C8 | C9 | 1.520375 |
| C9 | C13 | 1.472200 |
| C9 | H30 | 1.083935 |
| C10 | H33 | 1.091489 |
| C10 | H32 | 1.091765 |
| C10 | H31 | 1.087097 |
| C11 | H34 | 1.089177 |
| C11 | H35 | 1.091581 |
| C11 | H36 | 1.091271 |
| C12 | C14 | 1.327067 |
| C12 | H37 | 1.083476 |
| C15 | C16 | 1.508732 |
| C15 | H38 | 1.094207 |
| C15 | C17 | 1.464196 |
| C16 | C19 | 1.390783 |
| C16 | C18 | 1.386853 |
| C18 | C20 | 1.388987 |
| C18 | H39 | 1.083299 |
| C19 | H40 | 1.083273 |
| C19 | C21 | 1.384912 |
| C20 | C22 | 1.388969 |
| C21 | C22 | 1.387402 |
| C21 | H41 | 1.081962 |
| C22 | H42 | 1.082504 |
| C23 | C24 | 1.386617 |
| C23 | C25 | 1.389602 |
| C24 | C26 | 1.388105 |
| C24 | H43 | 1.082660 |
| C25 | H44 | 1.082886 |
| C25 | C27 | 1.386938 |
| C26 | H45 | 1.082173 |
| C26 | C28 | 1.387354 |
| C27 | C28 | 1.388698 |
| C27 | H46 | 1.082282 |
| C28 | H47 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.03050779Eh |
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 | -2050.68682740 | Eh |
| Nuclear Repulsion | 2666.06919746 | Eh |
| Electronic Energy | -4716.75602485 | Eh |
| One Electron Energy | -8107.42012062 | Eh |
| Two Electron Energy | 3390.66409577 | Eh |
| Potential Energy | -4095.15660763 | Eh |
| Kinetic Energy | 2044.46978023 | Eh |
| Virial Ratio | 2.00304091 | |
| Dispersion correction | -0.022807136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.49242 | 0.89041 | -1.60200 |
| y | -42.37002 | 40.57405 | -1.79597 |
| z | -9.38882 | 8.08383 | -1.30499 |
| μ [Debye] | 6.95865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6868274 | Eh |
| Final Single Point Energy | -2050.70963453 | |
| CPCM Dielectric | -0.03050779 | Eh |
| Nuclear Repulsion | 2666.06919746 | Eh |
| Dispersion correction | -0.022807136 | Eh |
Report data
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