GENERAL INFO
| Title: | Cypermethrin_beta_CONF13_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457175 |
| 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 | 1.721454 |
| Cl2 | C14 | 1.722254 |
| O3 | C15 | 1.415892 |
| O3 | C13 | 1.345695 |
| O4 | C13 | 1.202663 |
| O5 | C23 | 1.370384 |
| O5 | C20 | 1.364976 |
| N6 | C17 | 1.148269 |
| C7 | C9 | 1.517285 |
| C7 | C10 | 1.508011 |
| C7 | C8 | 1.503082 |
| C7 | C11 | 1.508972 |
| C8 | H29 | 1.084400 |
| C8 | C9 | 1.511549 |
| C8 | C12 | 1.469474 |
| C9 | H30 | 1.084528 |
| C9 | C13 | 1.473373 |
| C10 | H33 | 1.091728 |
| C10 | H32 | 1.088246 |
| C10 | H31 | 1.091734 |
| C11 | H34 | 1.091388 |
| C11 | H35 | 1.089315 |
| C11 | H36 | 1.091744 |
| C12 | C14 | 1.326440 |
| C12 | H37 | 1.083693 |
| C15 | C16 | 1.514736 |
| C15 | C17 | 1.464925 |
| C15 | H38 | 1.095641 |
| C16 | C18 | 1.385484 |
| C16 | C19 | 1.388971 |
| C18 | C20 | 1.388802 |
| C18 | H39 | 1.082979 |
| C19 | H40 | 1.083040 |
| C19 | C21 | 1.386054 |
| C20 | C22 | 1.386069 |
| C21 | H41 | 1.081823 |
| C21 | C22 | 1.387156 |
| C22 | H42 | 1.082573 |
| C23 | C24 | 1.390516 |
| C23 | C25 | 1.386798 |
| C24 | H43 | 1.083000 |
| C24 | C26 | 1.386872 |
| C25 | H44 | 1.082807 |
| C25 | C27 | 1.388171 |
| C26 | H45 | 1.082420 |
| C26 | C28 | 1.388813 |
| C27 | C28 | 1.387619 |
| C27 | H46 | 1.082424 |
| C28 | H47 | 1.081697 |
Solvation input
| CPCM Dielectric | -0.03117850Eh |
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 | -2050.68589975 | Eh |
| Nuclear Repulsion | 2884.33676515 | Eh |
| Electronic Energy | -4935.02266490 | Eh |
| One Electron Energy | -8543.77679503 | Eh |
| Two Electron Energy | 3608.75413013 | Eh |
| Potential Energy | -4095.16148134 | Eh |
| Kinetic Energy | 2044.47558159 | Eh |
| Virial Ratio | 2.00303761 | |
| Dispersion correction | -0.028002231 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.74001 | -13.52789 | -0.78788 |
| y | -10.49337 | 9.78930 | -0.70408 |
| z | -3.70441 | 4.14673 | 0.44232 |
| μ [Debye] | 2.91159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68589975 | Eh |
| Final Single Point Energy | -2050.71390198 | |
| CPCM Dielectric | -0.0311785 | Eh |
| Nuclear Repulsion | 2884.33676515 | Eh |
| Dispersion correction | -0.028002231 | Eh |
Report data
This HTML file
