GENERAL INFO
| Title: | Cypermethrin_beta_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457328 |
| 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 | 1.721340 |
| Cl2 | C14 | 1.722211 |
| O3 | C13 | 1.343950 |
| O3 | C15 | 1.422113 |
| O4 | C13 | 1.203896 |
| O5 | C23 | 1.369222 |
| O5 | C20 | 1.363067 |
| N6 | C17 | 1.148450 |
| C7 | C9 | 1.515483 |
| C7 | C10 | 1.508567 |
| C7 | C11 | 1.509898 |
| C7 | C8 | 1.498615 |
| C8 | C9 | 1.522497 |
| C8 | H29 | 1.083987 |
| C8 | C12 | 1.466744 |
| C9 | H30 | 1.083908 |
| C9 | C13 | 1.472571 |
| C10 | H32 | 1.091130 |
| C10 | H31 | 1.091251 |
| C10 | H33 | 1.087216 |
| C11 | H34 | 1.091588 |
| C11 | H36 | 1.089378 |
| C11 | H35 | 1.091295 |
| C12 | H37 | 1.083394 |
| C12 | C14 | 1.327138 |
| C15 | C17 | 1.463697 |
| C15 | H38 | 1.094886 |
| C15 | C16 | 1.511745 |
| C16 | C19 | 1.389755 |
| C16 | C18 | 1.385791 |
| C18 | H39 | 1.083119 |
| C18 | C20 | 1.388886 |
| C19 | C21 | 1.385818 |
| C19 | H40 | 1.082928 |
| C20 | C22 | 1.387697 |
| C21 | C22 | 1.386662 |
| C21 | H41 | 1.081968 |
| C22 | H42 | 1.082688 |
| C23 | C24 | 1.389475 |
| C23 | C25 | 1.387562 |
| C24 | C26 | 1.387328 |
| C24 | H43 | 1.082813 |
| C25 | H44 | 1.082583 |
| C25 | C27 | 1.387085 |
| C26 | C28 | 1.388012 |
| C26 | H45 | 1.082061 |
| C27 | C28 | 1.387345 |
| C27 | H46 | 1.082193 |
| C28 | H47 | 1.081921 |
Solvation input
| CPCM Dielectric | -0.03102865Eh |
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 | -2050.68603930 | Eh |
| Nuclear Repulsion | 2750.79702820 | Eh |
| Electronic Energy | -4801.48306749 | Eh |
| One Electron Energy | -8277.01220837 | Eh |
| Two Electron Energy | 3475.52914088 | Eh |
| Potential Energy | -4095.17157114 | Eh |
| Kinetic Energy | 2044.48553184 | Eh |
| Virial Ratio | 2.00303280 | |
| Dispersion correction | -0.023573127 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.58591 | -8.87231 | -1.28639 |
| y | -0.56333 | -0.11812 | -0.68145 |
| z | 26.32672 | -25.66526 | 0.66146 |
| μ [Debye] | 4.06427 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6860393 | Eh |
| Final Single Point Energy | -2050.70961242 | |
| CPCM Dielectric | -0.03102865 | Eh |
| Nuclear Repulsion | 2750.7970282 | Eh |
| Dispersion correction | -0.023573127 | Eh |
Report data
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