GENERAL INFO
| Title: | Cypermethrin_beta_CONF276_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457415 |
| 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 | 1.721850 |
| Cl2 | C14 | 1.722839 |
| O3 | C15 | 1.427423 |
| O3 | C13 | 1.338196 |
| O4 | C13 | 1.206861 |
| O5 | C23 | 1.374699 |
| O5 | C20 | 1.368285 |
| N6 | C17 | 1.149676 |
| C7 | C8 | 1.503766 |
| C7 | C9 | 1.516730 |
| C7 | C10 | 1.509812 |
| C7 | C11 | 1.508939 |
| C8 | C12 | 1.467556 |
| C8 | C9 | 1.514335 |
| C8 | H29 | 1.082961 |
| C9 | C13 | 1.473412 |
| C9 | H30 | 1.084379 |
| C10 | H32 | 1.091087 |
| C10 | H31 | 1.091464 |
| C10 | H33 | 1.087479 |
| C11 | H35 | 1.091113 |
| C11 | H36 | 1.088974 |
| C11 | H34 | 1.091332 |
| C12 | C14 | 1.326954 |
| C12 | H37 | 1.083709 |
| C15 | C16 | 1.508451 |
| C15 | C17 | 1.462835 |
| C15 | H38 | 1.094159 |
| C16 | C18 | 1.386064 |
| C16 | C19 | 1.390866 |
| C18 | C20 | 1.388677 |
| C18 | H39 | 1.082697 |
| C19 | H40 | 1.083090 |
| C19 | C21 | 1.385281 |
| C20 | C22 | 1.386585 |
| C21 | H41 | 1.081509 |
| C21 | C22 | 1.387721 |
| C22 | H42 | 1.082369 |
| C23 | C24 | 1.386962 |
| C23 | C25 | 1.390158 |
| C24 | H43 | 1.082573 |
| C24 | C26 | 1.387779 |
| C25 | H44 | 1.082716 |
| C25 | C27 | 1.387425 |
| C26 | H45 | 1.081999 |
| C26 | C28 | 1.387964 |
| C27 | C28 | 1.388684 |
| C27 | H46 | 1.082099 |
| C28 | H47 | 1.081677 |
Solvation input
| CPCM Dielectric | -0.03741608Eh |
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 | -2050.67041799 | Eh |
| Nuclear Repulsion | 2769.10805928 | Eh |
| Electronic Energy | -4819.77847727 | Eh |
| One Electron Energy | -8313.38032443 | Eh |
| Two Electron Energy | 3493.60184716 | Eh |
| Potential Energy | -4095.13053913 | Eh |
| Kinetic Energy | 2044.46012113 | Eh |
| Virial Ratio | 2.00303762 | |
| Dispersion correction | -0.025788132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.48118 | -2.03389 | -1.55271 |
| y | 38.29208 | -36.75531 | 1.53677 |
| z | -5.63187 | 4.71808 | -0.91379 |
| μ [Debye] | 6.01907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67041799 | Eh |
| Final Single Point Energy | -2050.69620613 | |
| CPCM Dielectric | -0.03741608 | Eh |
| Nuclear Repulsion | 2769.10805928 | Eh |
| Dispersion correction | -0.025788132 | Eh |
Report data
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