GENERAL INFO
| Title: | Cypermethrin_beta_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457308 |
| 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 | 1.720467 |
| Cl2 | C14 | 1.720017 |
| O3 | C13 | 1.345039 |
| O3 | C15 | 1.427132 |
| O4 | C13 | 1.204545 |
| O5 | C23 | 1.369437 |
| O5 | C20 | 1.367004 |
| N6 | C17 | 1.148255 |
| C7 | C8 | 1.487290 |
| C7 | C10 | 1.508223 |
| C7 | C11 | 1.509495 |
| C7 | C9 | 1.519914 |
| C8 | H29 | 1.087934 |
| C8 | C12 | 1.478914 |
| C8 | C9 | 1.518429 |
| C9 | H30 | 1.083820 |
| C9 | C13 | 1.469573 |
| C10 | H33 | 1.091645 |
| C10 | H31 | 1.087378 |
| C10 | H32 | 1.091408 |
| C11 | H35 | 1.091263 |
| C11 | H36 | 1.090644 |
| C11 | H34 | 1.091696 |
| C12 | C14 | 1.325846 |
| C12 | H37 | 1.084167 |
| C15 | H38 | 1.094233 |
| C15 | C16 | 1.509741 |
| C15 | C17 | 1.463631 |
| C16 | C18 | 1.385896 |
| C16 | C19 | 1.391919 |
| C18 | C20 | 1.388880 |
| C18 | H39 | 1.083081 |
| C19 | H40 | 1.083261 |
| C19 | C21 | 1.385057 |
| C20 | C22 | 1.384928 |
| C21 | C22 | 1.388712 |
| C21 | H41 | 1.081913 |
| C22 | H42 | 1.082739 |
| C23 | C25 | 1.388228 |
| C23 | C24 | 1.390469 |
| C24 | H43 | 1.082925 |
| C24 | C26 | 1.387860 |
| C25 | H44 | 1.082889 |
| C25 | C27 | 1.387006 |
| C26 | C28 | 1.387942 |
| C26 | H45 | 1.082581 |
| C27 | H46 | 1.082407 |
| C27 | C28 | 1.388263 |
| C28 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.02968073Eh |
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 | -2050.68256708 | Eh |
| Nuclear Repulsion | 2927.87184777 | Eh |
| Electronic Energy | -4978.55441485 | Eh |
| One Electron Energy | -8631.39648772 | Eh |
| Two Electron Energy | 3652.84207287 | Eh |
| Potential Energy | -4095.16602862 | Eh |
| Kinetic Energy | 2044.48346155 | Eh |
| Virial Ratio | 2.00303211 | |
| Dispersion correction | -0.028368341 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.17567 | 4.94309 | -2.23258 |
| y | -7.26157 | 6.85477 | -0.40680 |
| z | 24.20639 | -23.78506 | 0.42133 |
| μ [Debye] | 5.86678 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68256708 | Eh |
| Final Single Point Energy | -2050.71093542 | |
| CPCM Dielectric | -0.02968073 | Eh |
| Nuclear Repulsion | 2927.87184777 | Eh |
| Dispersion correction | -0.028368341 | Eh |
Report data
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