GENERAL INFO
| Title: | Cypermethrin_zeta_CONF349_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421030 |
| 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 | 1.719002 |
| Cl2 | C14 | 1.720568 |
| O3 | C15 | 1.419322 |
| O3 | C13 | 1.344052 |
| O4 | C13 | 1.204865 |
| O5 | C20 | 1.361312 |
| O5 | C23 | 1.370620 |
| N6 | C17 | 1.148756 |
| C7 | C11 | 1.509414 |
| C7 | C8 | 1.488760 |
| C7 | C9 | 1.523399 |
| C7 | C10 | 1.508327 |
| C8 | H29 | 1.087601 |
| C8 | C9 | 1.513479 |
| C8 | C12 | 1.479392 |
| C9 | H30 | 1.083839 |
| C9 | C13 | 1.469141 |
| C10 | H33 | 1.091837 |
| C10 | H32 | 1.091530 |
| C10 | H31 | 1.087529 |
| C11 | H35 | 1.091293 |
| C11 | H34 | 1.091890 |
| C11 | H36 | 1.090564 |
| C12 | H37 | 1.084278 |
| C12 | C14 | 1.325296 |
| C15 | H38 | 1.094326 |
| C15 | C17 | 1.470514 |
| C15 | C16 | 1.507810 |
| C16 | C18 | 1.390751 |
| C16 | C19 | 1.386224 |
| C18 | C20 | 1.386593 |
| C18 | H39 | 1.083932 |
| C19 | H40 | 1.082349 |
| C19 | C21 | 1.388904 |
| C20 | C22 | 1.391104 |
| C21 | H41 | 1.081876 |
| C21 | C22 | 1.383367 |
| C22 | H42 | 1.082755 |
| C23 | C25 | 1.389422 |
| C23 | C24 | 1.386344 |
| C24 | C26 | 1.388064 |
| C24 | H43 | 1.082527 |
| C25 | H44 | 1.082772 |
| C25 | C27 | 1.386989 |
| C26 | H45 | 1.082058 |
| C26 | C28 | 1.387327 |
| C27 | C28 | 1.388549 |
| C27 | H46 | 1.082191 |
| C28 | H47 | 1.081906 |
Solvation input
| CPCM Dielectric | -0.03215689Eh |
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 | -2050.68509554 | Eh |
| Nuclear Repulsion | 2800.37105091 | Eh |
| Electronic Energy | -4851.05614645 | Eh |
| One Electron Energy | -8376.98475094 | Eh |
| Two Electron Energy | 3525.92860449 | Eh |
| Potential Energy | -4095.17128221 | Eh |
| Kinetic Energy | 2044.48618668 | Eh |
| Virial Ratio | 2.00303201 | |
| Dispersion correction | -0.024248722 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.06633 | -17.58531 | 0.48102 |
| y | 5.34458 | -4.34709 | 0.99750 |
| z | 11.75414 | -9.37524 | 2.37890 |
| μ [Debye] | 6.66977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68509554 | Eh |
| Final Single Point Energy | -2050.70934426 | |
| CPCM Dielectric | -0.03215689 | Eh |
| Nuclear Repulsion | 2800.37105091 | Eh |
| Dispersion correction | -0.024248722 | Eh |
Report data
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