GENERAL INFO
| Title: | Cypermethrin_beta_CONF318_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457429 |
| 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 | 1.721059 |
| Cl2 | C14 | 1.722459 |
| O3 | C13 | 1.345153 |
| O3 | C15 | 1.418412 |
| O4 | C13 | 1.205036 |
| O5 | C23 | 1.376998 |
| O5 | C20 | 1.365975 |
| N6 | C17 | 1.150251 |
| C7 | C10 | 1.508442 |
| C7 | C11 | 1.509407 |
| C7 | C9 | 1.517639 |
| C7 | C8 | 1.500509 |
| C8 | C12 | 1.467675 |
| C8 | H29 | 1.083894 |
| C8 | C9 | 1.517451 |
| C9 | C13 | 1.471940 |
| C9 | H30 | 1.083907 |
| C10 | H33 | 1.087458 |
| C10 | H31 | 1.091303 |
| C10 | H32 | 1.090916 |
| C11 | H34 | 1.091232 |
| C11 | H35 | 1.090936 |
| C11 | H36 | 1.089110 |
| C12 | C14 | 1.326821 |
| C12 | H37 | 1.083361 |
| C15 | H38 | 1.095251 |
| C15 | C16 | 1.512913 |
| C15 | C17 | 1.463597 |
| C16 | C18 | 1.386003 |
| C16 | C19 | 1.389294 |
| C18 | H39 | 1.083774 |
| C18 | C20 | 1.388820 |
| C19 | C21 | 1.386276 |
| C19 | H40 | 1.081839 |
| C20 | C22 | 1.389204 |
| C21 | H41 | 1.081752 |
| C21 | C22 | 1.387217 |
| C22 | H42 | 1.082006 |
| C23 | C25 | 1.388796 |
| C23 | C24 | 1.385764 |
| C24 | C26 | 1.388862 |
| C24 | H43 | 1.082570 |
| C25 | H44 | 1.082808 |
| C25 | C27 | 1.386721 |
| C26 | H45 | 1.082015 |
| C26 | C28 | 1.387555 |
| C27 | H46 | 1.081989 |
| C27 | C28 | 1.389519 |
| C28 | H47 | 1.081751 |
Solvation input
| CPCM Dielectric | -0.03792329Eh |
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 | -2050.67281737 | Eh |
| Nuclear Repulsion | 2666.03618088 | Eh |
| Electronic Energy | -4716.70899825 | Eh |
| One Electron Energy | -8107.61385946 | Eh |
| Two Electron Energy | 3390.90486120 | Eh |
| Potential Energy | -4095.12072955 | Eh |
| Kinetic Energy | 2044.44791218 | Eh |
| Virial Ratio | 2.00304479 | |
| Dispersion correction | -0.022682906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.18836 | -19.22076 | -1.03240 |
| y | 4.05094 | -4.29699 | -0.24606 |
| z | 12.09103 | -12.14823 | -0.05719 |
| μ [Debye] | 2.70157 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67281737 | Eh |
| Final Single Point Energy | -2050.69550028 | |
| CPCM Dielectric | -0.03792329 | Eh |
| Nuclear Repulsion | 2666.03618088 | Eh |
| Dispersion correction | -0.022682906 | Eh |
Report data
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