GENERAL INFO
| Title: | Cypermethrin_zeta_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420875 |
| 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 | 1.720004 |
| Cl2 | C14 | 1.720474 |
| O3 | C15 | 1.415283 |
| O3 | C13 | 1.347824 |
| O4 | C13 | 1.205111 |
| O5 | C23 | 1.379553 |
| O5 | C20 | 1.365355 |
| N6 | C17 | 1.150063 |
| C7 | C9 | 1.525395 |
| C7 | C8 | 1.489008 |
| C7 | C11 | 1.507970 |
| C7 | C10 | 1.507996 |
| C8 | C9 | 1.510074 |
| C8 | H29 | 1.087073 |
| C8 | C12 | 1.479857 |
| C9 | H30 | 1.084064 |
| C9 | C13 | 1.468046 |
| C10 | H32 | 1.091206 |
| C10 | H31 | 1.091003 |
| C10 | H33 | 1.087897 |
| C11 | H34 | 1.091539 |
| C11 | H35 | 1.091474 |
| C11 | H36 | 1.090023 |
| C12 | H37 | 1.083929 |
| C12 | C14 | 1.325013 |
| C15 | C17 | 1.464781 |
| C15 | H38 | 1.095362 |
| C15 | C16 | 1.516901 |
| C16 | C19 | 1.387112 |
| C16 | C18 | 1.390060 |
| C18 | H39 | 1.082069 |
| C18 | C20 | 1.389623 |
| C19 | H40 | 1.082888 |
| C19 | C21 | 1.387836 |
| C20 | C22 | 1.391865 |
| C21 | H41 | 1.082068 |
| C21 | C22 | 1.383503 |
| C22 | H42 | 1.082662 |
| C23 | C24 | 1.385916 |
| C23 | C25 | 1.387871 |
| C24 | H43 | 1.082633 |
| C24 | C26 | 1.388603 |
| C25 | H44 | 1.082918 |
| C25 | C27 | 1.387614 |
| C26 | C28 | 1.387971 |
| C26 | H45 | 1.082141 |
| C27 | C28 | 1.389503 |
| C27 | H46 | 1.082017 |
| C28 | H47 | 1.081815 |
Solvation input
| CPCM Dielectric | -0.03624790Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67007537 | Eh |
| Nuclear Repulsion | 2852.55512795 | Eh |
| Electronic Energy | -4903.22520332 | Eh |
| One Electron Energy | -8480.38848655 | Eh |
| Two Electron Energy | 3577.16328323 | Eh |
| Potential Energy | -4095.11116019 | Eh |
| Kinetic Energy | 2044.44108483 | Eh |
| Virial Ratio | 2.00304679 | |
| Dispersion correction | -0.028098285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.34866 | 0.65364 | -1.69502 |
| y | -30.94837 | 30.40724 | -0.54113 |
| z | 20.25652 | -18.49250 | 1.76401 |
| μ [Debye] | 6.36853 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67007537 | Eh |
| Final Single Point Energy | -2050.69817365 | |
| CPCM Dielectric | -0.0362479 | Eh |
| Nuclear Repulsion | 2852.55512795 | Eh |
| Dispersion correction | -0.028098285 | Eh |
Report data
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