GENERAL INFO
| Title: | Cypermethrin_beta_CONF217_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421962 |
| 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 | 1.721823 |
| Cl2 | C14 | 1.723147 |
| O3 | C13 | 1.342598 |
| O3 | C15 | 1.425854 |
| O4 | C13 | 1.203643 |
| O5 | C20 | 1.360727 |
| O5 | C23 | 1.370742 |
| N6 | C17 | 1.148221 |
| C7 | C10 | 1.508312 |
| C7 | C11 | 1.509154 |
| C7 | C8 | 1.502149 |
| C7 | C9 | 1.516674 |
| C8 | H29 | 1.083984 |
| C8 | C9 | 1.514647 |
| C8 | C12 | 1.467585 |
| C9 | C13 | 1.474563 |
| C9 | H30 | 1.084340 |
| C10 | H33 | 1.088188 |
| C10 | H32 | 1.091594 |
| C10 | H31 | 1.091722 |
| C11 | H34 | 1.091703 |
| C11 | H36 | 1.089274 |
| C11 | H35 | 1.091267 |
| C12 | H37 | 1.083444 |
| C12 | C14 | 1.327247 |
| C15 | C17 | 1.464078 |
| C15 | H38 | 1.094187 |
| C15 | C16 | 1.509420 |
| C16 | C19 | 1.390044 |
| C16 | C18 | 1.388353 |
| C18 | H39 | 1.082806 |
| C18 | C20 | 1.390595 |
| C19 | C21 | 1.385656 |
| C19 | H40 | 1.083232 |
| C20 | C22 | 1.388920 |
| C21 | H41 | 1.081929 |
| C21 | C22 | 1.385617 |
| C22 | H42 | 1.082752 |
| C23 | C24 | 1.389242 |
| C23 | C25 | 1.386639 |
| C24 | H43 | 1.083124 |
| C24 | C26 | 1.387055 |
| C25 | C27 | 1.387975 |
| C25 | H44 | 1.082927 |
| C26 | H45 | 1.082384 |
| C26 | C28 | 1.388917 |
| C27 | H46 | 1.082378 |
| C27 | C28 | 1.387627 |
| C28 | H47 | 1.082026 |
Solvation input
| CPCM Dielectric | -0.03055530Eh |
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 | -2050.68683048 | Eh |
| Nuclear Repulsion | 2710.56614346 | Eh |
| Electronic Energy | -4761.25297395 | Eh |
| One Electron Energy | -8196.70529029 | Eh |
| Two Electron Energy | 3435.45231634 | Eh |
| Potential Energy | -4095.15243761 | Eh |
| Kinetic Energy | 2044.46560713 | Eh |
| Virial Ratio | 2.00304296 | |
| Dispersion correction | -0.022845630 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.21402 | -17.64751 | -0.43350 |
| y | -1.24638 | 0.81988 | -0.42651 |
| z | 20.22110 | -20.06779 | 0.15330 |
| μ [Debye] | 1.59412 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683048 | Eh |
| Final Single Point Energy | -2050.70967611 | |
| CPCM Dielectric | -0.0305553 | Eh |
| Nuclear Repulsion | 2710.56614346 | Eh |
| Dispersion correction | -0.022845630 | Eh |
Report data
This HTML file
