GENERAL INFO
| Title: | Cypermethrin_zeta_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421063 |
| 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 | 1.719709 |
| Cl2 | C14 | 1.722764 |
| O3 | C15 | 1.413507 |
| O3 | C13 | 1.348954 |
| O4 | C13 | 1.203170 |
| O5 | C20 | 1.365743 |
| O5 | C23 | 1.365770 |
| N6 | C17 | 1.148552 |
| C7 | C8 | 1.493880 |
| C7 | C11 | 1.510810 |
| C7 | C10 | 1.509100 |
| C7 | C9 | 1.513563 |
| C8 | H29 | 1.084893 |
| C8 | C12 | 1.469345 |
| C8 | C9 | 1.530517 |
| C9 | C13 | 1.469771 |
| C9 | H30 | 1.083654 |
| C10 | H32 | 1.091344 |
| C10 | H31 | 1.086940 |
| C10 | H33 | 1.091509 |
| C11 | H35 | 1.091114 |
| C11 | H36 | 1.089858 |
| C11 | H34 | 1.091517 |
| C12 | H37 | 1.083393 |
| C12 | C14 | 1.327169 |
| C15 | C17 | 1.468820 |
| C15 | H38 | 1.094014 |
| C15 | C16 | 1.517675 |
| C16 | C18 | 1.390039 |
| C16 | C19 | 1.387908 |
| C18 | C20 | 1.385373 |
| C18 | H39 | 1.083097 |
| C19 | H40 | 1.082568 |
| C19 | C21 | 1.388261 |
| C20 | C22 | 1.388860 |
| C21 | C22 | 1.384242 |
| C21 | H41 | 1.081945 |
| C22 | H42 | 1.082715 |
| C23 | C24 | 1.389041 |
| C23 | C25 | 1.389966 |
| C24 | H43 | 1.082998 |
| C24 | C26 | 1.386326 |
| C25 | H44 | 1.082561 |
| C25 | C27 | 1.388530 |
| C26 | H45 | 1.082458 |
| C26 | C28 | 1.388549 |
| C27 | H46 | 1.082492 |
| C27 | C28 | 1.387588 |
| C28 | H47 | 1.081919 |
Solvation input
| CPCM Dielectric | -0.03293468Eh |
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 | -2050.68347151 | Eh |
| Nuclear Repulsion | 2897.76362268 | Eh |
| Electronic Energy | -4948.44709419 | Eh |
| One Electron Energy | -8571.74024360 | Eh |
| Two Electron Energy | 3623.29314941 | Eh |
| Potential Energy | -4095.15128451 | Eh |
| Kinetic Energy | 2044.46781300 | Eh |
| Virial Ratio | 2.00304023 | |
| Dispersion correction | -0.026699498 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.82855 | -8.72248 | -0.89393 |
| y | 7.45889 | -7.22849 | 0.23040 |
| z | -10.21797 | 11.41381 | 1.19585 |
| μ [Debye] | 3.83993 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68347151 | Eh |
| Final Single Point Energy | -2050.710171 | |
| CPCM Dielectric | -0.03293468 | Eh |
| Nuclear Repulsion | 2897.76362268 | Eh |
| Dispersion correction | -0.026699498 | Eh |
Report data
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