GENERAL INFO
| Title: | Cypermethrin_beta_CONF210_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421792 |
| 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 | 1.720650 |
| Cl2 | C14 | 1.719784 |
| O3 | C13 | 1.345872 |
| O3 | C15 | 1.427276 |
| O4 | C13 | 1.206102 |
| O5 | C23 | 1.374969 |
| O5 | C20 | 1.365889 |
| N6 | C17 | 1.149897 |
| C7 | C10 | 1.508198 |
| C7 | C11 | 1.509227 |
| C7 | C9 | 1.521062 |
| C7 | C8 | 1.486558 |
| C8 | C12 | 1.478560 |
| C8 | H29 | 1.087412 |
| C8 | C9 | 1.517632 |
| C9 | C13 | 1.467245 |
| C9 | H30 | 1.083638 |
| C10 | H32 | 1.091074 |
| C10 | H31 | 1.091196 |
| C10 | H33 | 1.087139 |
| C11 | H34 | 1.091394 |
| C11 | H36 | 1.090484 |
| C11 | H35 | 1.090841 |
| C12 | C14 | 1.326036 |
| C12 | H37 | 1.084038 |
| C15 | H38 | 1.094332 |
| C15 | C17 | 1.463753 |
| C15 | C16 | 1.509558 |
| C16 | C18 | 1.387246 |
| C16 | C19 | 1.390517 |
| C18 | C20 | 1.389551 |
| C18 | H39 | 1.082700 |
| C19 | H40 | 1.083039 |
| C19 | C21 | 1.385511 |
| C20 | C22 | 1.387787 |
| C21 | H41 | 1.081567 |
| C21 | C22 | 1.386541 |
| C22 | H42 | 1.082567 |
| C23 | C24 | 1.389249 |
| C23 | C25 | 1.386482 |
| C24 | C26 | 1.387336 |
| C24 | H43 | 1.083028 |
| C25 | C27 | 1.388320 |
| C25 | H44 | 1.082939 |
| C26 | H45 | 1.082158 |
| C26 | C28 | 1.389523 |
| C27 | H46 | 1.082262 |
| C27 | C28 | 1.388030 |
| C28 | H47 | 1.081802 |
Solvation input
| CPCM Dielectric | -0.03453121Eh |
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 | -2050.67016754 | Eh |
| Nuclear Repulsion | 2838.14205295 | Eh |
| Electronic Energy | -4888.81222050 | Eh |
| One Electron Energy | -8452.40185580 | Eh |
| Two Electron Energy | 3563.58963530 | Eh |
| Potential Energy | -4095.13149322 | Eh |
| Kinetic Energy | 2044.46132568 | Eh |
| Virial Ratio | 2.00303691 | |
| Dispersion correction | -0.026047251 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.83353 | -2.42720 | -1.59367 |
| y | -2.85080 | 2.24834 | -0.60247 |
| z | 26.47598 | -25.83051 | 0.64547 |
| μ [Debye] | 4.63095 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67016754 | Eh |
| Final Single Point Energy | -2050.69621479 | |
| CPCM Dielectric | -0.03453121 | Eh |
| Nuclear Repulsion | 2838.14205295 | Eh |
| Dispersion correction | -0.026047251 | Eh |
Report data
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