GENERAL INFO
| Title: | Cypermethrin_beta_CONF300_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457263 |
| 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 | 1.719583 |
| Cl2 | C14 | 1.719745 |
| O3 | C13 | 1.345069 |
| O3 | C15 | 1.426654 |
| O4 | C13 | 1.204318 |
| O5 | C23 | 1.372759 |
| O5 | C20 | 1.360332 |
| N6 | C17 | 1.148251 |
| C7 | C9 | 1.520222 |
| C7 | C10 | 1.507745 |
| C7 | C11 | 1.509435 |
| C7 | C8 | 1.486848 |
| C8 | C9 | 1.519460 |
| C8 | H29 | 1.087335 |
| C8 | C12 | 1.478657 |
| C9 | H30 | 1.083762 |
| C9 | C13 | 1.469332 |
| C10 | H32 | 1.087368 |
| C10 | H33 | 1.091630 |
| C10 | H31 | 1.091312 |
| C11 | H34 | 1.091596 |
| C11 | H35 | 1.091080 |
| C11 | H36 | 1.090360 |
| C12 | C14 | 1.325904 |
| C12 | H37 | 1.083909 |
| C15 | C16 | 1.509448 |
| C15 | H38 | 1.093912 |
| C15 | C17 | 1.463322 |
| C16 | C18 | 1.385321 |
| C16 | C19 | 1.391383 |
| C18 | C20 | 1.390651 |
| C18 | H39 | 1.083090 |
| C19 | H40 | 1.082887 |
| C19 | C21 | 1.383813 |
| C20 | C22 | 1.388865 |
| C21 | H41 | 1.081988 |
| C21 | C22 | 1.387972 |
| C22 | H42 | 1.082325 |
| C23 | C25 | 1.388434 |
| C23 | C24 | 1.385578 |
| C24 | C26 | 1.388761 |
| C24 | H43 | 1.082809 |
| C25 | C27 | 1.386413 |
| C25 | H44 | 1.083203 |
| C26 | C28 | 1.387422 |
| C26 | H45 | 1.082294 |
| C27 | C28 | 1.389365 |
| C27 | H46 | 1.082197 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.02909782Eh |
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 | -2050.68274665 | Eh |
| Nuclear Repulsion | 2835.39546463 | Eh |
| Electronic Energy | -4886.07821128 | Eh |
| One Electron Energy | -8446.87712642 | Eh |
| Two Electron Energy | 3560.79891514 | Eh |
| Potential Energy | -4095.18082029 | Eh |
| Kinetic Energy | 2044.49807365 | Eh |
| Virial Ratio | 2.00302503 | |
| Dispersion correction | -0.026261491 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.40185 | -4.21432 | -1.81247 |
| y | -4.99273 | 5.06312 | 0.07039 |
| z | 14.48154 | -14.41247 | 0.06907 |
| μ [Debye] | 4.61374 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68274665 | Eh |
| Final Single Point Energy | -2050.70900814 | |
| CPCM Dielectric | -0.02909782 | Eh |
| Nuclear Repulsion | 2835.39546463 | Eh |
| Dispersion correction | -0.026261491 | Eh |
Report data
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