GENERAL INFO
| Title: | Cypermethrin_theta_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421534 |
| 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 | 1.719478 |
| Cl2 | C14 | 1.723167 |
| O3 | C15 | 1.417781 |
| O3 | C13 | 1.341168 |
| O4 | C13 | 1.204033 |
| O5 | C20 | 1.361359 |
| O5 | C23 | 1.367737 |
| N6 | C17 | 1.148316 |
| C7 | C8 | 1.499596 |
| C7 | C11 | 1.510060 |
| C7 | C9 | 1.515530 |
| C7 | C10 | 1.509265 |
| C8 | H29 | 1.083116 |
| C8 | C12 | 1.466887 |
| C8 | C9 | 1.521367 |
| C9 | H30 | 1.084309 |
| C9 | C13 | 1.473956 |
| C10 | H31 | 1.091605 |
| C10 | H33 | 1.087652 |
| C10 | H32 | 1.091539 |
| C11 | H36 | 1.089336 |
| C11 | H35 | 1.091227 |
| C11 | H34 | 1.091636 |
| C12 | C14 | 1.327461 |
| C12 | H37 | 1.083465 |
| C15 | H38 | 1.095169 |
| C15 | C17 | 1.464425 |
| C15 | C16 | 1.513190 |
| C16 | C18 | 1.390380 |
| C16 | C19 | 1.386261 |
| C18 | C20 | 1.387897 |
| C18 | H39 | 1.083255 |
| C19 | H40 | 1.082599 |
| C19 | C21 | 1.387638 |
| C20 | C22 | 1.390215 |
| C21 | C22 | 1.384261 |
| C21 | H41 | 1.081930 |
| C22 | H42 | 1.082706 |
| C23 | C24 | 1.389065 |
| C23 | C25 | 1.389271 |
| C24 | H43 | 1.083095 |
| C24 | C26 | 1.385648 |
| C25 | C27 | 1.388604 |
| C25 | H44 | 1.082694 |
| C26 | H45 | 1.082457 |
| C26 | C28 | 1.388067 |
| C27 | C28 | 1.387714 |
| C27 | H46 | 1.082531 |
| C28 | H47 | 1.082070 |
Solvation input
| CPCM Dielectric | -0.03169315Eh |
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 | -2050.68314288 | Eh |
| Nuclear Repulsion | 2915.45011530 | Eh |
| Electronic Energy | -4966.13325818 | Eh |
| One Electron Energy | -8606.49386077 | Eh |
| Two Electron Energy | 3640.36060259 | Eh |
| Potential Energy | -4095.15536460 | Eh |
| Kinetic Energy | 2044.47222172 | Eh |
| Virial Ratio | 2.00303791 | |
| Dispersion correction | -0.027447495 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.48322 | 12.71479 | 0.23157 |
| y | -11.79619 | 10.73972 | -1.05647 |
| z | -1.31480 | 2.12460 | 0.80980 |
| μ [Debye] | 3.43428 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68314288 | Eh |
| Final Single Point Energy | -2050.71059038 | |
| CPCM Dielectric | -0.03169315 | Eh |
| Nuclear Repulsion | 2915.4501153 | Eh |
| Dispersion correction | -0.027447495 | Eh |
Report data
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