GENERAL INFO
| Title: | Cypermethrin_zeta_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420994 |
| 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 | 1.721344 |
| Cl2 | C14 | 1.722882 |
| O3 | C13 | 1.344185 |
| O3 | C15 | 1.418814 |
| O4 | C13 | 1.202760 |
| O5 | C23 | 1.368900 |
| O5 | C20 | 1.363318 |
| N6 | C17 | 1.148531 |
| C7 | C9 | 1.518348 |
| C7 | C8 | 1.503989 |
| C7 | C11 | 1.509252 |
| C7 | C10 | 1.508677 |
| C8 | C9 | 1.511477 |
| C8 | C12 | 1.467806 |
| C8 | H29 | 1.083978 |
| C9 | C13 | 1.473484 |
| C9 | H30 | 1.084609 |
| C10 | H33 | 1.088253 |
| C10 | H32 | 1.091554 |
| C10 | H31 | 1.092075 |
| C11 | H36 | 1.089304 |
| C11 | H34 | 1.091654 |
| C11 | H35 | 1.091374 |
| C12 | C14 | 1.326976 |
| C12 | H37 | 1.083716 |
| C15 | C17 | 1.464889 |
| C15 | H38 | 1.095393 |
| C15 | C16 | 1.512971 |
| C16 | C19 | 1.386428 |
| C16 | C18 | 1.388338 |
| C18 | H39 | 1.083572 |
| C18 | C20 | 1.386326 |
| C19 | H40 | 1.082684 |
| C19 | C21 | 1.387765 |
| C20 | C22 | 1.390813 |
| C21 | C22 | 1.385583 |
| C21 | H41 | 1.081950 |
| C22 | H42 | 1.082579 |
| C23 | C25 | 1.387549 |
| C23 | C24 | 1.389915 |
| C24 | C26 | 1.387408 |
| C24 | H43 | 1.082987 |
| C25 | H44 | 1.082836 |
| C25 | C27 | 1.387350 |
| C26 | C28 | 1.388405 |
| C26 | H45 | 1.082402 |
| C27 | H46 | 1.082375 |
| C27 | C28 | 1.387934 |
| C28 | H47 | 1.081977 |
Solvation input
| CPCM Dielectric | -0.03197969Eh |
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 | -2050.68608754 | Eh |
| Nuclear Repulsion | 2735.23838394 | Eh |
| Electronic Energy | -4785.92447148 | Eh |
| One Electron Energy | -8245.60642113 | Eh |
| Two Electron Energy | 3459.68194965 | Eh |
| Potential Energy | -4095.15530643 | Eh |
| Kinetic Energy | 2044.46921889 | Eh |
| Virial Ratio | 2.00304082 | |
| Dispersion correction | -0.024893019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.69135 | -2.79254 | -1.10119 |
| y | -39.69539 | 38.42775 | -1.26764 |
| z | 0.50579 | 0.34258 | 0.84837 |
| μ [Debye] | 4.78186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68608754 | Eh |
| Final Single Point Energy | -2050.71098056 | |
| CPCM Dielectric | -0.03197969 | Eh |
| Nuclear Repulsion | 2735.23838394 | Eh |
| Dispersion correction | -0.024893019 | Eh |
Report data
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