GENERAL INFO
| Title: | Cypermethrin_beta_CONF274_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421933 |
| 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 | 1.721735 |
| Cl2 | C14 | 1.722714 |
| O3 | C13 | 1.338583 |
| O3 | C15 | 1.426139 |
| O4 | C13 | 1.204552 |
| O5 | C20 | 1.359900 |
| O5 | C23 | 1.373030 |
| N6 | C17 | 1.148248 |
| C7 | C10 | 1.509546 |
| C7 | C9 | 1.515574 |
| C7 | C11 | 1.509225 |
| C7 | C8 | 1.504343 |
| C8 | C9 | 1.513982 |
| C8 | C12 | 1.468319 |
| C8 | H29 | 1.083212 |
| C9 | H30 | 1.084626 |
| C9 | C13 | 1.475819 |
| C10 | H31 | 1.087701 |
| C10 | H32 | 1.091867 |
| C10 | H33 | 1.091551 |
| C11 | H35 | 1.091469 |
| C11 | H34 | 1.091645 |
| C11 | H36 | 1.089306 |
| C12 | H37 | 1.083599 |
| C12 | C14 | 1.327144 |
| C15 | C16 | 1.509574 |
| C15 | H38 | 1.093865 |
| C15 | C17 | 1.464175 |
| C16 | C19 | 1.386260 |
| C16 | C18 | 1.392493 |
| C18 | C20 | 1.387299 |
| C18 | H39 | 1.083864 |
| C19 | H40 | 1.082052 |
| C19 | C21 | 1.388854 |
| C20 | C22 | 1.392335 |
| C21 | H41 | 1.081985 |
| C21 | C22 | 1.382582 |
| C22 | H42 | 1.082848 |
| C23 | C25 | 1.385416 |
| C23 | C24 | 1.388260 |
| C24 | H43 | 1.083108 |
| C24 | C26 | 1.386778 |
| C25 | C27 | 1.388623 |
| C25 | H44 | 1.082834 |
| C26 | H45 | 1.082401 |
| C26 | C28 | 1.389151 |
| C27 | H46 | 1.082377 |
| C27 | C28 | 1.387699 |
| C28 | H47 | 1.082076 |
Solvation input
| CPCM Dielectric | -0.03197332Eh |
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 | -2050.68432653 | Eh |
| Nuclear Repulsion | 2815.82327229 | Eh |
| Electronic Energy | -4866.50759882 | Eh |
| One Electron Energy | -8406.68071299 | Eh |
| Two Electron Energy | 3540.17311418 | Eh |
| Potential Energy | -4095.15720233 | Eh |
| Kinetic Energy | 2044.47287580 | Eh |
| Virial Ratio | 2.00303817 | |
| Dispersion correction | -0.026637976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.06708 | -13.46197 | -0.39489 |
| y | 14.75229 | -14.93530 | -0.18300 |
| z | 26.86664 | -24.76267 | 2.10398 |
| μ [Debye] | 5.46112 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68432653 | Eh |
| Final Single Point Energy | -2050.71096451 | |
| CPCM Dielectric | -0.03197332 | Eh |
| Nuclear Repulsion | 2815.82327229 | Eh |
| Dispersion correction | -0.026637976 | Eh |
Report data
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