GENERAL INFO
| Title: | Cypermethrin_zeta_CONF144_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458068 |
| 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 | 1.722898 |
| O3 | C13 | 1.343908 |
| O3 | C15 | 1.420163 |
| O4 | C13 | 1.203046 |
| O5 | C23 | 1.369336 |
| O5 | C20 | 1.361349 |
| N6 | C17 | 1.148658 |
| C7 | C11 | 1.509246 |
| C7 | C9 | 1.517405 |
| C7 | C8 | 1.502506 |
| C7 | C10 | 1.508560 |
| C8 | C12 | 1.468167 |
| C8 | H29 | 1.084270 |
| C8 | C9 | 1.514151 |
| C9 | H30 | 1.084257 |
| C9 | C13 | 1.472567 |
| C10 | H32 | 1.091962 |
| C10 | H33 | 1.091605 |
| C10 | H31 | 1.088025 |
| C11 | H35 | 1.091683 |
| C11 | H34 | 1.089280 |
| C11 | H36 | 1.091549 |
| C12 | C14 | 1.327010 |
| C12 | H37 | 1.083622 |
| C15 | C16 | 1.510831 |
| C15 | C17 | 1.464897 |
| C15 | H38 | 1.095324 |
| C16 | C18 | 1.384593 |
| C16 | C19 | 1.390391 |
| C18 | H39 | 1.083494 |
| C18 | C20 | 1.389027 |
| C19 | H40 | 1.082757 |
| C19 | C21 | 1.385651 |
| C20 | C22 | 1.388891 |
| C21 | C22 | 1.388053 |
| C21 | H41 | 1.082081 |
| C22 | H42 | 1.082510 |
| C23 | C24 | 1.387254 |
| C23 | C25 | 1.389447 |
| C24 | H43 | 1.082886 |
| C24 | C26 | 1.387659 |
| C25 | H44 | 1.082955 |
| C25 | C27 | 1.387485 |
| C26 | H45 | 1.082361 |
| C26 | C28 | 1.387944 |
| C27 | H46 | 1.082430 |
| C27 | C28 | 1.388695 |
| C28 | H47 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03191642Eh |
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 | -2050.68687335 | Eh |
| Nuclear Repulsion | 2666.31119827 | Eh |
| Electronic Energy | -4716.99807162 | Eh |
| One Electron Energy | -8107.88579980 | Eh |
| Two Electron Energy | 3390.88772819 | Eh |
| Potential Energy | -4095.15538739 | Eh |
| Kinetic Energy | 2044.46851404 | Eh |
| Virial Ratio | 2.00304155 | |
| Dispersion correction | -0.023256064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.75758 | -6.98368 | -1.22610 |
| y | -37.46525 | 36.29169 | -1.17356 |
| z | -15.41394 | 13.78902 | -1.62492 |
| μ [Debye] | 5.97237 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68687335 | Eh |
| Final Single Point Energy | -2050.71012941 | |
| CPCM Dielectric | -0.03191642 | Eh |
| Nuclear Repulsion | 2666.31119827 | Eh |
| Dispersion correction | -0.023256064 | Eh |
Report data
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