GENERAL INFO
| Title: | Cypermethrin_beta_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421949 |
| 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 | 1.720337 |
| Cl2 | C14 | 1.720112 |
| O3 | C15 | 1.425993 |
| O3 | C13 | 1.345006 |
| O4 | C13 | 1.204485 |
| O5 | C23 | 1.369328 |
| O5 | C20 | 1.364059 |
| N6 | C17 | 1.148337 |
| C7 | C8 | 1.488285 |
| C7 | C10 | 1.507077 |
| C7 | C11 | 1.509493 |
| C7 | C9 | 1.522924 |
| C8 | C9 | 1.514022 |
| C8 | C12 | 1.478996 |
| C8 | H29 | 1.087561 |
| C9 | C13 | 1.470603 |
| C9 | H30 | 1.083814 |
| C10 | H31 | 1.091491 |
| C10 | H32 | 1.087483 |
| C10 | H33 | 1.091160 |
| C11 | H35 | 1.091331 |
| C11 | H36 | 1.090484 |
| C11 | H34 | 1.091524 |
| C12 | C14 | 1.325328 |
| C12 | H37 | 1.084293 |
| C15 | C16 | 1.509346 |
| C15 | C17 | 1.463627 |
| C15 | H38 | 1.093880 |
| C16 | C18 | 1.389422 |
| C16 | C19 | 1.390494 |
| C18 | C20 | 1.388348 |
| C18 | H39 | 1.084467 |
| C19 | H40 | 1.081884 |
| C19 | C21 | 1.386533 |
| C20 | C22 | 1.387778 |
| C21 | H41 | 1.082034 |
| C21 | C22 | 1.385815 |
| C22 | H42 | 1.082686 |
| C23 | C25 | 1.389790 |
| C23 | C24 | 1.387685 |
| C24 | C26 | 1.387397 |
| C24 | H43 | 1.082800 |
| C25 | H44 | 1.082926 |
| C25 | C27 | 1.387578 |
| C26 | H45 | 1.082448 |
| C26 | C28 | 1.387863 |
| C27 | H46 | 1.082372 |
| C27 | C28 | 1.388268 |
| C28 | H47 | 1.082024 |
Solvation input
| CPCM Dielectric | -0.02844402Eh |
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 | -2050.68383657 | Eh |
| Nuclear Repulsion | 2797.96941573 | Eh |
| Electronic Energy | -4848.65325230 | Eh |
| One Electron Energy | -8372.00231010 | Eh |
| Two Electron Energy | 3523.34905780 | Eh |
| Potential Energy | -4095.15822730 | Eh |
| Kinetic Energy | 2044.47439074 | Eh |
| Virial Ratio | 2.00303718 | |
| Dispersion correction | -0.025145667 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.12867 | -13.82623 | -0.69757 |
| y | -7.82221 | 6.73265 | -1.08956 |
| z | -14.41287 | 15.04992 | 0.63705 |
| μ [Debye] | 3.66546 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68383657 | Eh |
| Final Single Point Energy | -2050.70898224 | |
| CPCM Dielectric | -0.02844402 | Eh |
| Nuclear Repulsion | 2797.96941573 | Eh |
| Dispersion correction | -0.025145667 | Eh |
Report data
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