GENERAL INFO
| Title: | Cypermethrin_zeta_CONF136_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421117 |
| 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 | 1.720742 |
| Cl2 | C14 | 1.722995 |
| O3 | C13 | 1.344077 |
| O3 | C15 | 1.423430 |
| O4 | C13 | 1.203557 |
| O5 | C23 | 1.368686 |
| O5 | C20 | 1.360907 |
| N6 | C17 | 1.148583 |
| C7 | C9 | 1.516748 |
| C7 | C11 | 1.509733 |
| C7 | C8 | 1.500507 |
| C7 | C10 | 1.508788 |
| C8 | C9 | 1.519340 |
| C8 | C12 | 1.467690 |
| C8 | H29 | 1.084169 |
| C9 | C13 | 1.471973 |
| C9 | H30 | 1.083999 |
| C10 | H31 | 1.091598 |
| C10 | H32 | 1.091679 |
| C10 | H33 | 1.087456 |
| C11 | H34 | 1.089267 |
| C11 | H35 | 1.091619 |
| C11 | H36 | 1.091346 |
| C12 | C14 | 1.327000 |
| C12 | H37 | 1.083466 |
| C15 | C16 | 1.509630 |
| C15 | C17 | 1.464719 |
| C15 | H38 | 1.094172 |
| C16 | C19 | 1.390573 |
| C16 | C18 | 1.387887 |
| C18 | C20 | 1.390446 |
| C18 | H39 | 1.083025 |
| C19 | C21 | 1.385271 |
| C19 | H40 | 1.083242 |
| C20 | C22 | 1.388300 |
| C21 | H41 | 1.081979 |
| C21 | C22 | 1.386069 |
| C22 | H42 | 1.082830 |
| C23 | C24 | 1.389508 |
| C23 | C25 | 1.387579 |
| C24 | H43 | 1.082946 |
| C24 | C26 | 1.387714 |
| C25 | C27 | 1.387076 |
| C25 | H44 | 1.082806 |
| C26 | H45 | 1.082378 |
| C26 | C28 | 1.388320 |
| C27 | H46 | 1.082341 |
| C27 | C28 | 1.387851 |
| C28 | H47 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03051160Eh |
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 | -2050.68684766 | Eh |
| Nuclear Repulsion | 2678.64894578 | Eh |
| Electronic Energy | -4729.33579344 | Eh |
| One Electron Energy | -8132.62894718 | Eh |
| Two Electron Energy | 3403.29315374 | Eh |
| Potential Energy | -4095.15304823 | Eh |
| Kinetic Energy | 2044.46620057 | Eh |
| Virial Ratio | 2.00304268 | |
| Dispersion correction | -0.022785209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.78630 | -13.90811 | -0.12181 |
| y | -30.63918 | 30.01403 | -0.62515 |
| z | -13.70993 | 12.10323 | -1.60669 |
| μ [Debye] | 4.39305 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68684766 | Eh |
| Final Single Point Energy | -2050.70963286 | |
| CPCM Dielectric | -0.0305116 | Eh |
| Nuclear Repulsion | 2678.64894578 | Eh |
| Dispersion correction | -0.022785209 | Eh |
Report data
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