GENERAL INFO
| Title: | Cypermethrin_beta_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457227 |
| 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 | 1.722299 |
| Cl2 | C14 | 1.723041 |
| O3 | C13 | 1.342153 |
| O3 | C15 | 1.427197 |
| O4 | C13 | 1.203332 |
| O5 | C23 | 1.373659 |
| O5 | C20 | 1.359920 |
| N6 | C17 | 1.148589 |
| C7 | C10 | 1.508030 |
| C7 | C11 | 1.508562 |
| C7 | C9 | 1.517426 |
| C7 | C8 | 1.503942 |
| C8 | C12 | 1.467885 |
| C8 | H29 | 1.083899 |
| C8 | C9 | 1.512209 |
| C9 | H30 | 1.084476 |
| C9 | C13 | 1.475347 |
| C10 | H32 | 1.091724 |
| C10 | H31 | 1.088486 |
| C10 | H33 | 1.091608 |
| C11 | H35 | 1.091346 |
| C11 | H36 | 1.089343 |
| C11 | H34 | 1.091712 |
| C12 | C14 | 1.327032 |
| C12 | H37 | 1.083540 |
| C15 | C17 | 1.463898 |
| C15 | H38 | 1.093862 |
| C15 | C16 | 1.509443 |
| C16 | C19 | 1.388481 |
| C16 | C18 | 1.390358 |
| C18 | C20 | 1.388974 |
| C18 | H39 | 1.082302 |
| C19 | C21 | 1.386968 |
| C19 | H40 | 1.083085 |
| C20 | C22 | 1.390827 |
| C21 | H41 | 1.082013 |
| C21 | C22 | 1.384102 |
| C22 | H42 | 1.082836 |
| C23 | C25 | 1.388273 |
| C23 | C24 | 1.385673 |
| C24 | H43 | 1.082745 |
| C24 | C26 | 1.388565 |
| C25 | H44 | 1.083128 |
| C25 | C27 | 1.386827 |
| C26 | H45 | 1.082263 |
| C26 | C28 | 1.387459 |
| C27 | H46 | 1.082201 |
| C27 | C28 | 1.389271 |
| C28 | H47 | 1.082168 |
Solvation input
| CPCM Dielectric | -0.02996520Eh |
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 | -2050.68663370 | Eh |
| Nuclear Repulsion | 2722.86578611 | Eh |
| Electronic Energy | -4773.55241981 | Eh |
| One Electron Energy | -8221.31237297 | Eh |
| Two Electron Energy | 3447.75995316 | Eh |
| Potential Energy | -4095.15222437 | Eh |
| Kinetic Energy | 2044.46559067 | Eh |
| Virial Ratio | 2.00304287 | |
| Dispersion correction | -0.022992077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.55185 | -18.03094 | -0.47909 |
| y | -2.76128 | 2.55346 | -0.20782 |
| z | 17.26471 | -17.24560 | 0.01911 |
| μ [Debye] | 1.32828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6866337 | Eh |
| Final Single Point Energy | -2050.70962578 | |
| CPCM Dielectric | -0.0299652 | Eh |
| Nuclear Repulsion | 2722.86578611 | Eh |
| Dispersion correction | -0.022992077 | Eh |
Report data
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