GENERAL INFO
| Title: | Cypermethrin_beta_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421990 |
| 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 | 1.721466 |
| Cl2 | C14 | 1.722990 |
| O3 | C13 | 1.344605 |
| O3 | C15 | 1.416803 |
| O4 | C13 | 1.203026 |
| O5 | C20 | 1.361859 |
| O5 | C23 | 1.369818 |
| N6 | C17 | 1.148356 |
| C7 | C10 | 1.508561 |
| C7 | C11 | 1.509455 |
| C7 | C9 | 1.516779 |
| C7 | C8 | 1.500082 |
| C8 | H29 | 1.084016 |
| C8 | C9 | 1.517882 |
| C8 | C12 | 1.467121 |
| C9 | H30 | 1.084184 |
| C9 | C13 | 1.472866 |
| C10 | H32 | 1.090969 |
| C10 | H31 | 1.091502 |
| C10 | H33 | 1.087466 |
| C11 | H34 | 1.091485 |
| C11 | H36 | 1.089370 |
| C11 | H35 | 1.091249 |
| C12 | H37 | 1.083632 |
| C12 | C14 | 1.327072 |
| C15 | C17 | 1.464943 |
| C15 | H38 | 1.094931 |
| C15 | C16 | 1.513444 |
| C16 | C18 | 1.387373 |
| C16 | C19 | 1.389143 |
| C18 | H39 | 1.083602 |
| C18 | C20 | 1.389662 |
| C19 | H40 | 1.082118 |
| C19 | C21 | 1.386750 |
| C20 | C22 | 1.388290 |
| C21 | C22 | 1.385697 |
| C21 | H41 | 1.082081 |
| C22 | H42 | 1.082666 |
| C23 | C24 | 1.387452 |
| C23 | C25 | 1.389852 |
| C24 | C26 | 1.387623 |
| C24 | H43 | 1.083126 |
| C25 | C27 | 1.387421 |
| C25 | H44 | 1.083148 |
| C26 | C28 | 1.387888 |
| C26 | H45 | 1.082541 |
| C27 | H46 | 1.082547 |
| C27 | C28 | 1.388676 |
| C28 | H47 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03184897Eh |
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 | -2050.68661252 | Eh |
| Nuclear Repulsion | 2683.91827144 | Eh |
| Electronic Energy | -4734.60488396 | Eh |
| One Electron Energy | -8143.26076909 | Eh |
| Two Electron Energy | 3408.65588513 | Eh |
| Potential Energy | -4095.15525257 | Eh |
| Kinetic Energy | 2044.46864005 | Eh |
| Virial Ratio | 2.00304136 | |
| Dispersion correction | -0.022883786 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.68539 | -17.04068 | -0.35529 |
| y | 3.31679 | -4.06953 | -0.75273 |
| z | 25.13890 | -24.82371 | 0.31519 |
| μ [Debye] | 2.26232 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68661252 | Eh |
| Final Single Point Energy | -2050.70949631 | |
| CPCM Dielectric | -0.03184897 | Eh |
| Nuclear Repulsion | 2683.91827144 | Eh |
| Dispersion correction | -0.022883786 | Eh |
Report data
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