GENERAL INFO
| Title: | Cypermethrin_zeta_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420972 |
| 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 | 1.721294 |
| Cl2 | C14 | 1.722803 |
| O3 | C15 | 1.420531 |
| O3 | C13 | 1.344328 |
| O4 | C13 | 1.202988 |
| O5 | C20 | 1.363623 |
| O5 | C23 | 1.370647 |
| N6 | C17 | 1.148608 |
| C7 | C8 | 1.503276 |
| C7 | C9 | 1.518642 |
| C7 | C10 | 1.508421 |
| C7 | C11 | 1.508925 |
| C8 | C12 | 1.468689 |
| C8 | H29 | 1.084263 |
| C8 | C9 | 1.511732 |
| C9 | H30 | 1.084412 |
| C9 | C13 | 1.472455 |
| C10 | H31 | 1.092051 |
| C10 | H33 | 1.088149 |
| C10 | H32 | 1.091583 |
| C11 | H34 | 1.091438 |
| C11 | H36 | 1.091843 |
| C11 | H35 | 1.089183 |
| C12 | C14 | 1.327280 |
| C12 | H37 | 1.083801 |
| C15 | H38 | 1.095129 |
| C15 | C17 | 1.464642 |
| C15 | C16 | 1.512119 |
| C16 | C18 | 1.389782 |
| C16 | C19 | 1.386393 |
| C18 | H39 | 1.083886 |
| C18 | C20 | 1.386312 |
| C19 | H40 | 1.082514 |
| C19 | C21 | 1.388184 |
| C20 | C22 | 1.391344 |
| C21 | C22 | 1.385044 |
| C21 | H41 | 1.081965 |
| C22 | H42 | 1.082708 |
| C23 | C25 | 1.389597 |
| C23 | C24 | 1.386914 |
| C24 | H43 | 1.082976 |
| C24 | C26 | 1.388203 |
| C25 | H44 | 1.083440 |
| C25 | C27 | 1.387123 |
| C26 | C28 | 1.387782 |
| C26 | H45 | 1.082622 |
| C27 | C28 | 1.389293 |
| C27 | H46 | 1.082558 |
| C28 | H47 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03149628Eh |
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 | -2050.68669503 | Eh |
| Nuclear Repulsion | 2689.59872722 | Eh |
| Electronic Energy | -4740.28542225 | Eh |
| One Electron Energy | -8154.58748064 | Eh |
| Two Electron Energy | 3414.30205839 | Eh |
| Potential Energy | -4095.14981476 | Eh |
| Kinetic Energy | 2044.46311974 | Eh |
| Virial Ratio | 2.00304411 | |
| Dispersion correction | -0.023866702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.57897 | -0.16151 | -0.74048 |
| y | -42.36816 | 41.19735 | -1.17081 |
| z | 8.43365 | -7.27636 | 1.15729 |
| μ [Debye] | 4.58822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68669503 | Eh |
| Final Single Point Energy | -2050.71056173 | |
| CPCM Dielectric | -0.03149628 | Eh |
| Nuclear Repulsion | 2689.59872722 | Eh |
| Dispersion correction | -0.023866702 | Eh |
Report data
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