GENERAL INFO
| Title: | Cypermethrin_zeta_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458089 |
| 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 | 1.721086 |
| Cl2 | C14 | 1.722722 |
| O3 | C15 | 1.422266 |
| O3 | C13 | 1.343557 |
| O4 | C13 | 1.203117 |
| O5 | C23 | 1.370709 |
| O5 | C20 | 1.361626 |
| N6 | C17 | 1.148242 |
| C7 | C11 | 1.509530 |
| C7 | C9 | 1.517669 |
| C7 | C8 | 1.501301 |
| C7 | C10 | 1.508771 |
| C8 | C12 | 1.467955 |
| C8 | H29 | 1.083915 |
| C8 | C9 | 1.515606 |
| C9 | C13 | 1.472356 |
| C9 | H30 | 1.084292 |
| C10 | H31 | 1.091317 |
| C10 | H32 | 1.090805 |
| C10 | H33 | 1.086887 |
| C11 | H36 | 1.091458 |
| C11 | H35 | 1.089037 |
| C11 | H34 | 1.091325 |
| C12 | C14 | 1.326433 |
| C12 | H37 | 1.083560 |
| C15 | H38 | 1.094694 |
| C15 | C17 | 1.463773 |
| C15 | C16 | 1.510635 |
| C16 | C19 | 1.390909 |
| C16 | C18 | 1.385007 |
| C18 | H39 | 1.083640 |
| C18 | C20 | 1.389794 |
| C19 | C21 | 1.384720 |
| C19 | H40 | 1.083007 |
| C20 | C22 | 1.388739 |
| C21 | C22 | 1.388137 |
| C21 | H41 | 1.081896 |
| C22 | H42 | 1.082314 |
| C23 | C24 | 1.389494 |
| C23 | C25 | 1.386711 |
| C24 | H43 | 1.083125 |
| C24 | C26 | 1.387031 |
| C25 | C27 | 1.388065 |
| C25 | H44 | 1.082968 |
| C26 | C28 | 1.388963 |
| C26 | H45 | 1.082376 |
| C27 | H46 | 1.082421 |
| C27 | C28 | 1.387526 |
| C28 | H47 | 1.082068 |
Solvation input
| CPCM Dielectric | -0.03130655Eh |
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 | -2050.68683955 | Eh |
| Nuclear Repulsion | 2649.13041815 | Eh |
| Electronic Energy | -4699.81725770 | Eh |
| One Electron Energy | -8073.67166006 | Eh |
| Two Electron Energy | 3373.85440235 | Eh |
| Potential Energy | -4095.16679984 | Eh |
| Kinetic Energy | 2044.47996029 | Eh |
| Virial Ratio | 2.00303592 | |
| Dispersion correction | -0.023034322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.16647 | -6.02814 | -0.86167 |
| y | -41.05196 | 39.67055 | -1.38141 |
| z | -13.88460 | 12.22736 | -1.65725 |
| μ [Debye] | 5.90511 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683955 | Eh |
| Final Single Point Energy | -2050.70987387 | |
| CPCM Dielectric | -0.03130655 | Eh |
| Nuclear Repulsion | 2649.13041815 | Eh |
| Dispersion correction | -0.023034322 | Eh |
Report data
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