GENERAL INFO
| Title: | Cypermethrin_beta_CONF5_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421876 |
| 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 | 1.720490 |
| Cl2 | C14 | 1.721447 |
| O3 | C13 | 1.347474 |
| O3 | C15 | 1.413356 |
| O4 | C13 | 1.202637 |
| O5 | C20 | 1.365819 |
| O5 | C23 | 1.370055 |
| N6 | C17 | 1.148270 |
| C7 | C9 | 1.517819 |
| C7 | C10 | 1.507612 |
| C7 | C8 | 1.500454 |
| C7 | C11 | 1.509124 |
| C8 | C9 | 1.514671 |
| C8 | C12 | 1.471421 |
| C8 | H29 | 1.084878 |
| C9 | C13 | 1.472109 |
| C9 | H30 | 1.084327 |
| C10 | H33 | 1.087564 |
| C10 | H32 | 1.091404 |
| C10 | H31 | 1.091698 |
| C11 | H36 | 1.091347 |
| C11 | H34 | 1.089575 |
| C11 | H35 | 1.091628 |
| C12 | C14 | 1.326019 |
| C12 | H37 | 1.083689 |
| C15 | C16 | 1.516962 |
| C15 | C17 | 1.464950 |
| C15 | H38 | 1.096100 |
| C16 | C19 | 1.390619 |
| C16 | C18 | 1.384580 |
| C18 | H39 | 1.082865 |
| C18 | C20 | 1.390125 |
| C19 | H40 | 1.083335 |
| C19 | C21 | 1.384772 |
| C20 | C22 | 1.384772 |
| C21 | C22 | 1.387963 |
| C21 | H41 | 1.081932 |
| C22 | H42 | 1.082583 |
| C23 | C24 | 1.390554 |
| C23 | C25 | 1.387783 |
| C24 | H43 | 1.082881 |
| C24 | C26 | 1.387298 |
| C25 | C27 | 1.387810 |
| C25 | H44 | 1.082932 |
| C26 | C28 | 1.388265 |
| C26 | H45 | 1.082302 |
| C27 | H46 | 1.082412 |
| C27 | C28 | 1.387779 |
| C28 | H47 | 1.081676 |
Solvation input
| CPCM Dielectric | -0.03088160Eh |
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 | -2050.68548164 | Eh |
| Nuclear Repulsion | 2900.28906536 | Eh |
| Electronic Energy | -4950.97454700 | Eh |
| One Electron Energy | -8575.78631380 | Eh |
| Two Electron Energy | 3624.81176681 | Eh |
| Potential Energy | -4095.15295223 | Eh |
| Kinetic Energy | 2044.46747059 | Eh |
| Virial Ratio | 2.00304138 | |
| Dispersion correction | -0.028611009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.26412 | -13.05059 | -0.78647 |
| y | -10.93469 | 10.35100 | -0.58369 |
| z | 1.61083 | -1.02366 | 0.58717 |
| μ [Debye] | 2.90256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68548164 | Eh |
| Final Single Point Energy | -2050.71409265 | |
| CPCM Dielectric | -0.0308816 | Eh |
| Nuclear Repulsion | 2900.28906536 | Eh |
| Dispersion correction | -0.028611009 | Eh |
Report data
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