GENERAL INFO
| Title: | Cypermethrin_theta_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421478 |
| 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 | 1.719428 |
| Cl2 | C14 | 1.720261 |
| O3 | C15 | 1.422785 |
| O3 | C13 | 1.344245 |
| O4 | C13 | 1.204190 |
| O5 | C23 | 1.370095 |
| O5 | C20 | 1.362382 |
| N6 | C17 | 1.148330 |
| C7 | C10 | 1.508193 |
| C7 | C8 | 1.490302 |
| C7 | C9 | 1.525042 |
| C7 | C11 | 1.508818 |
| C8 | H29 | 1.087613 |
| C8 | C9 | 1.509250 |
| C8 | C12 | 1.479733 |
| C9 | H30 | 1.084061 |
| C9 | C13 | 1.470316 |
| C10 | H32 | 1.091654 |
| C10 | H31 | 1.092022 |
| C10 | H33 | 1.087636 |
| C11 | H35 | 1.091710 |
| C11 | H36 | 1.090619 |
| C11 | H34 | 1.091856 |
| C12 | H37 | 1.084246 |
| C12 | C14 | 1.325103 |
| C15 | C16 | 1.510238 |
| C15 | C17 | 1.464280 |
| C15 | H38 | 1.094560 |
| C16 | C19 | 1.386380 |
| C16 | C18 | 1.390271 |
| C18 | H39 | 1.084206 |
| C18 | C20 | 1.387073 |
| C19 | H40 | 1.082486 |
| C19 | C21 | 1.387958 |
| C20 | C22 | 1.390252 |
| C21 | C22 | 1.384424 |
| C21 | H41 | 1.081936 |
| C22 | H42 | 1.082744 |
| C23 | C25 | 1.386742 |
| C23 | C24 | 1.389723 |
| C24 | C26 | 1.387052 |
| C24 | H43 | 1.083459 |
| C25 | H44 | 1.082898 |
| C25 | C27 | 1.387883 |
| C26 | H45 | 1.082686 |
| C26 | C28 | 1.388758 |
| C27 | C28 | 1.387643 |
| C27 | H46 | 1.082366 |
| C28 | H47 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03139974Eh |
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 | -2050.68419928 | Eh |
| Nuclear Repulsion | 2822.34194349 | Eh |
| Electronic Energy | -4873.02614277 | Eh |
| One Electron Energy | -8419.91183466 | Eh |
| Two Electron Energy | 3546.88569189 | Eh |
| Potential Energy | -4095.16765312 | Eh |
| Kinetic Energy | 2044.48345384 | Eh |
| Virial Ratio | 2.00303292 | |
| Dispersion correction | -0.026487574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.11489 | 1.03657 | 1.15146 |
| y | 25.45300 | -25.63013 | -0.17713 |
| z | 27.10754 | -24.86637 | 2.24117 |
| μ [Debye] | 6.42030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68419928 | Eh |
| Final Single Point Energy | -2050.71068686 | |
| CPCM Dielectric | -0.03139974 | Eh |
| Nuclear Repulsion | 2822.34194349 | Eh |
| Dispersion correction | -0.026487574 | Eh |
Report data
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