GENERAL INFO
| Title: | Cypermethrin_beta_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457164 |
| 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 | 1.721418 |
| Cl2 | C14 | 1.722772 |
| O3 | C13 | 1.345766 |
| O3 | C15 | 1.421838 |
| O4 | C13 | 1.202702 |
| O5 | C20 | 1.361539 |
| O5 | C23 | 1.369534 |
| N6 | C17 | 1.148485 |
| C7 | C8 | 1.500938 |
| C7 | C10 | 1.509147 |
| C7 | C9 | 1.517883 |
| C7 | C11 | 1.510076 |
| C8 | C12 | 1.467324 |
| C8 | H29 | 1.083951 |
| C8 | C9 | 1.516079 |
| C9 | C13 | 1.473146 |
| C9 | H30 | 1.084082 |
| C10 | H32 | 1.091652 |
| C10 | H31 | 1.087519 |
| C10 | H33 | 1.091376 |
| C11 | H35 | 1.089388 |
| C11 | H34 | 1.091307 |
| C11 | H36 | 1.091586 |
| C12 | H37 | 1.083588 |
| C12 | C14 | 1.327115 |
| C15 | C17 | 1.466012 |
| C15 | H38 | 1.093416 |
| C15 | C16 | 1.507379 |
| C16 | C18 | 1.391478 |
| C16 | C19 | 1.386783 |
| C18 | H39 | 1.084035 |
| C18 | C20 | 1.387016 |
| C19 | C21 | 1.388376 |
| C19 | H40 | 1.082497 |
| C20 | C22 | 1.391131 |
| C21 | H41 | 1.081864 |
| C21 | C22 | 1.383361 |
| C22 | H42 | 1.082753 |
| C23 | C24 | 1.389683 |
| C23 | C25 | 1.387521 |
| C24 | H43 | 1.082892 |
| C24 | C26 | 1.387516 |
| C25 | H44 | 1.082853 |
| C25 | C27 | 1.387577 |
| C26 | C28 | 1.388640 |
| C26 | H45 | 1.082348 |
| C27 | H46 | 1.082380 |
| C27 | C28 | 1.387726 |
| C28 | H47 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.02999992Eh |
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 | -2050.68645217 | Eh |
| Nuclear Repulsion | 2675.62941706 | Eh |
| Electronic Energy | -4726.31586923 | Eh |
| One Electron Energy | -8126.61675457 | Eh |
| Two Electron Energy | 3400.30088534 | Eh |
| Potential Energy | -4095.15413236 | Eh |
| Kinetic Energy | 2044.46768019 | Eh |
| Virial Ratio | 2.00304176 | |
| Dispersion correction | -0.022434733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.78476 | -10.41398 | -0.62922 |
| y | 16.79927 | -16.20779 | 0.59148 |
| z | -25.47237 | 25.62594 | 0.15357 |
| μ [Debye] | 2.22947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68645217 | Eh |
| Final Single Point Energy | -2050.7088869 | |
| CPCM Dielectric | -0.02999992 | Eh |
| Nuclear Repulsion | 2675.62941706 | Eh |
| Dispersion correction | -0.022434733 | Eh |
Report data
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