GENERAL INFO
| Title: | Cypermethrin_beta_CONF59_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457312 |
| 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 | 1.720484 |
| Cl2 | C14 | 1.721540 |
| O3 | C13 | 1.343758 |
| O3 | C15 | 1.428992 |
| O4 | C13 | 1.204393 |
| O5 | C20 | 1.366030 |
| O5 | C23 | 1.370944 |
| N6 | C17 | 1.148135 |
| C7 | C8 | 1.490533 |
| C7 | C10 | 1.507496 |
| C7 | C11 | 1.509497 |
| C7 | C9 | 1.523186 |
| C8 | H29 | 1.087755 |
| C8 | C12 | 1.477858 |
| C8 | C9 | 1.511127 |
| C9 | H30 | 1.083388 |
| C9 | C13 | 1.471442 |
| C10 | H31 | 1.087922 |
| C10 | H32 | 1.091332 |
| C10 | H33 | 1.091725 |
| C11 | H34 | 1.091463 |
| C11 | H35 | 1.091336 |
| C11 | H36 | 1.090424 |
| C12 | C14 | 1.324912 |
| C12 | H37 | 1.084689 |
| C15 | C16 | 1.509322 |
| C15 | H38 | 1.093787 |
| C15 | C17 | 1.463176 |
| C16 | C18 | 1.388973 |
| C16 | C19 | 1.390205 |
| C18 | C20 | 1.387837 |
| C18 | H39 | 1.082610 |
| C19 | H40 | 1.082889 |
| C19 | C21 | 1.386339 |
| C20 | C22 | 1.386701 |
| C21 | H41 | 1.081873 |
| C21 | C22 | 1.386642 |
| C22 | H42 | 1.082671 |
| C23 | C25 | 1.387045 |
| C23 | C24 | 1.389438 |
| C24 | H43 | 1.081812 |
| C24 | C26 | 1.386656 |
| C25 | H44 | 1.082707 |
| C25 | C27 | 1.388096 |
| C26 | C28 | 1.388614 |
| C26 | H45 | 1.082806 |
| C27 | H46 | 1.082351 |
| C27 | C28 | 1.387845 |
| C28 | H47 | 1.081979 |
Solvation input
| CPCM Dielectric | -0.02799162Eh |
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 | -2050.68252517 | Eh |
| Nuclear Repulsion | 2913.31380375 | Eh |
| Electronic Energy | -4963.99632892 | Eh |
| One Electron Energy | -8602.12515254 | Eh |
| Two Electron Energy | 3638.12882362 | Eh |
| Potential Energy | -4095.16662034 | Eh |
| Kinetic Energy | 2044.48409517 | Eh |
| Virial Ratio | 2.00303178 | |
| Dispersion correction | -0.027726357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.88063 | -1.01712 | -1.89775 |
| y | -10.16054 | 9.99531 | -0.16522 |
| z | 19.44211 | -19.06635 | 0.37575 |
| μ [Debye] | 4.93525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68252517 | Eh |
| Final Single Point Energy | -2050.71025153 | |
| CPCM Dielectric | -0.02799162 | Eh |
| Nuclear Repulsion | 2913.31380375 | Eh |
| Dispersion correction | -0.027726357 | Eh |
Report data
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