GENERAL INFO
| Title: | Cypermethrin_zeta_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458040 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.720896 |
| Cl2 | C14 | 1.721921 |
| O3 | C13 | 1.342012 |
| O3 | C15 | 1.415611 |
| O4 | C13 | 1.204031 |
| O5 | C20 | 1.364791 |
| O5 | C23 | 1.370561 |
| N6 | C17 | 1.148249 |
| C7 | C8 | 1.499231 |
| C7 | C11 | 1.509774 |
| C7 | C9 | 1.517481 |
| C7 | C10 | 1.509931 |
| C8 | H29 | 1.083292 |
| C8 | C12 | 1.468387 |
| C8 | C9 | 1.521590 |
| C9 | C13 | 1.474379 |
| C9 | H30 | 1.084242 |
| C10 | H33 | 1.091558 |
| C10 | H31 | 1.087592 |
| C10 | H32 | 1.091672 |
| C11 | H35 | 1.091560 |
| C11 | H36 | 1.091334 |
| C11 | H34 | 1.089257 |
| C12 | C14 | 1.327653 |
| C12 | H37 | 1.083368 |
| C15 | C16 | 1.514881 |
| C15 | C17 | 1.464442 |
| C15 | H38 | 1.095645 |
| C16 | C18 | 1.385105 |
| C16 | C19 | 1.388952 |
| C18 | C20 | 1.388112 |
| C18 | H39 | 1.082888 |
| C19 | C21 | 1.386261 |
| C19 | H40 | 1.082913 |
| C20 | C22 | 1.386085 |
| C21 | C22 | 1.387475 |
| C21 | H41 | 1.081938 |
| C22 | H42 | 1.082532 |
| C23 | C24 | 1.390878 |
| C23 | C25 | 1.387669 |
| C24 | C26 | 1.387776 |
| C24 | H43 | 1.082797 |
| C25 | H44 | 1.082851 |
| C25 | C27 | 1.386960 |
| C26 | H45 | 1.082598 |
| C26 | C28 | 1.387976 |
| C27 | H46 | 1.082110 |
| C27 | C28 | 1.387898 |
| C28 | H47 | 1.081610 |
Solvation input
| CPCM Dielectric | -0.03197209Eh |
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 | -2050.68304638 | Eh |
| Nuclear Repulsion | 2980.18960435 | Eh |
| Electronic Energy | -5030.87265073 | Eh |
| One Electron Energy | -8735.77812551 | Eh |
| Two Electron Energy | 3704.90547478 | Eh |
| Potential Energy | -4095.15310569 | Eh |
| Kinetic Energy | 2044.47005930 | Eh |
| Virial Ratio | 2.00303892 | |
| Dispersion correction | -0.030796731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.46242 | -10.07865 | -0.61623 |
| y | 12.60532 | -11.66287 | 0.94245 |
| z | 16.18614 | -14.54638 | 1.63976 |
| μ [Debye] | 5.05605 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68304638 | Eh |
| Final Single Point Energy | -2050.71384312 | |
| CPCM Dielectric | -0.03197209 | Eh |
| Nuclear Repulsion | 2980.18960435 | Eh |
| Dispersion correction | -0.030796731 | Eh |
Report data
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