GENERAL INFO
| Title: | Cypermethrin_zeta_CONF291_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458126 |
| 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 | 1.720631 |
| Cl2 | C14 | 1.723033 |
| O3 | C13 | 1.342301 |
| O3 | C15 | 1.422113 |
| O4 | C13 | 1.203648 |
| O5 | C23 | 1.374784 |
| O5 | C20 | 1.359082 |
| N6 | C17 | 1.148654 |
| C7 | C9 | 1.517024 |
| C7 | C11 | 1.509111 |
| C7 | C10 | 1.508642 |
| C7 | C8 | 1.500586 |
| C8 | C9 | 1.517056 |
| C8 | H29 | 1.084165 |
| C8 | C12 | 1.467818 |
| C9 | H30 | 1.084220 |
| C9 | C13 | 1.472028 |
| C10 | H33 | 1.091708 |
| C10 | H31 | 1.091499 |
| C10 | H32 | 1.087594 |
| C11 | H35 | 1.089685 |
| C11 | H34 | 1.091996 |
| C11 | H36 | 1.092227 |
| C12 | C14 | 1.327129 |
| C12 | H37 | 1.083571 |
| C15 | C17 | 1.467697 |
| C15 | H38 | 1.092666 |
| C15 | C16 | 1.512262 |
| C16 | C19 | 1.389125 |
| C16 | C18 | 1.389530 |
| C18 | C20 | 1.389461 |
| C18 | H39 | 1.082114 |
| C19 | C21 | 1.387097 |
| C19 | H40 | 1.082847 |
| C20 | C22 | 1.390688 |
| C21 | H41 | 1.082069 |
| C21 | C22 | 1.383905 |
| C22 | H42 | 1.082870 |
| C23 | C25 | 1.387495 |
| C23 | C24 | 1.385492 |
| C24 | H43 | 1.082895 |
| C24 | C26 | 1.388482 |
| C25 | C27 | 1.387491 |
| C25 | H44 | 1.083192 |
| C26 | C28 | 1.387825 |
| C26 | H45 | 1.082368 |
| C27 | H46 | 1.082311 |
| C27 | C28 | 1.389033 |
| C28 | H47 | 1.082163 |
Solvation input
| CPCM Dielectric | -0.03291064Eh |
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 | -2050.68502101 | Eh |
| Nuclear Repulsion | 2765.27732560 | Eh |
| Electronic Energy | -4815.96234661 | Eh |
| One Electron Energy | -8307.22287351 | Eh |
| Two Electron Energy | 3491.26052690 | Eh |
| Potential Energy | -4095.16120568 | Eh |
| Kinetic Energy | 2044.47618466 | Eh |
| Virial Ratio | 2.00303688 | |
| Dispersion correction | -0.023787789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.76528 | -12.56349 | 1.20179 |
| y | -3.67029 | 5.11278 | 1.44249 |
| z | -22.36307 | 23.18815 | 0.82509 |
| μ [Debye] | 5.21276 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68502101 | Eh |
| Final Single Point Energy | -2050.7088088 | |
| CPCM Dielectric | -0.03291064 | Eh |
| Nuclear Repulsion | 2765.2773256 | Eh |
| Dispersion correction | -0.023787789 | Eh |
Report data
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