GENERAL INFO
| Title: | Cypermethrin_beta_CONF83_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457490 |
| 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 | 1.719596 |
| Cl2 | C14 | 1.718556 |
| O3 | C15 | 1.423046 |
| O3 | C13 | 1.346929 |
| O4 | C13 | 1.206290 |
| O5 | C20 | 1.368339 |
| O5 | C23 | 1.374813 |
| N6 | C17 | 1.150146 |
| C7 | C10 | 1.508142 |
| C7 | C9 | 1.522097 |
| C7 | C11 | 1.509227 |
| C7 | C8 | 1.485681 |
| C8 | C12 | 1.478297 |
| C8 | H29 | 1.087228 |
| C8 | C9 | 1.520022 |
| C9 | H30 | 1.083795 |
| C9 | C13 | 1.468066 |
| C10 | H32 | 1.091574 |
| C10 | H31 | 1.091283 |
| C10 | H33 | 1.087428 |
| C11 | H34 | 1.091460 |
| C11 | H36 | 1.090514 |
| C11 | H35 | 1.091017 |
| C12 | C14 | 1.325552 |
| C12 | H37 | 1.083844 |
| C15 | C17 | 1.463143 |
| C15 | H38 | 1.094748 |
| C15 | C16 | 1.510588 |
| C16 | C19 | 1.390346 |
| C16 | C18 | 1.385372 |
| C18 | H39 | 1.083135 |
| C18 | C20 | 1.388954 |
| C19 | C21 | 1.385876 |
| C19 | H40 | 1.082682 |
| C20 | C22 | 1.386864 |
| C21 | C22 | 1.387623 |
| C21 | H41 | 1.081651 |
| C22 | H42 | 1.082447 |
| C23 | C24 | 1.387334 |
| C23 | C25 | 1.390257 |
| C24 | H43 | 1.082851 |
| C24 | C26 | 1.388227 |
| C25 | H44 | 1.083050 |
| C25 | C27 | 1.387606 |
| C26 | C28 | 1.388348 |
| C26 | H45 | 1.082230 |
| C27 | C28 | 1.388983 |
| C27 | H46 | 1.082271 |
| C28 | H47 | 1.081835 |
Solvation input
| CPCM Dielectric | -0.03542094Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67037087 | Eh |
| Nuclear Repulsion | 2848.36688136 | Eh |
| Electronic Energy | -4899.03725224 | Eh |
| One Electron Energy | -8472.58543485 | Eh |
| Two Electron Energy | 3573.54818262 | Eh |
| Potential Energy | -4095.12726110 | Eh |
| Kinetic Energy | 2044.45689023 | Eh |
| Virial Ratio | 2.00303918 | |
| Dispersion correction | -0.026371015 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.04088 | -0.06366 | -2.10453 |
| y | -0.83814 | 0.06541 | -0.77273 |
| z | 28.76603 | -27.78686 | 0.97917 |
| μ [Debye] | 6.21830 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67037087 | Eh |
| Final Single Point Energy | -2050.69674189 | |
| CPCM Dielectric | -0.03542094 | Eh |
| Nuclear Repulsion | 2848.36688136 | Eh |
| Dispersion correction | -0.026371015 | Eh |
Report data
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