GENERAL INFO
| Title: | Cypermethrin_zeta_CONF342_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458283 |
| 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 | 1.719641 |
| Cl2 | C14 | 1.720101 |
| O3 | C13 | 1.345897 |
| O3 | C15 | 1.419658 |
| O4 | C13 | 1.205887 |
| O5 | C23 | 1.373519 |
| O5 | C20 | 1.366086 |
| N6 | C17 | 1.150205 |
| C7 | C9 | 1.526021 |
| C7 | C11 | 1.508492 |
| C7 | C8 | 1.489246 |
| C7 | C10 | 1.507149 |
| C8 | C9 | 1.508691 |
| C8 | C12 | 1.479371 |
| C8 | H29 | 1.087423 |
| C9 | H30 | 1.083901 |
| C9 | C13 | 1.468299 |
| C10 | H32 | 1.087891 |
| C10 | H31 | 1.091419 |
| C10 | H33 | 1.091372 |
| C11 | H36 | 1.090937 |
| C11 | H34 | 1.090182 |
| C11 | H35 | 1.091503 |
| C12 | C14 | 1.324824 |
| C12 | H37 | 1.084044 |
| C15 | C16 | 1.511255 |
| C15 | H38 | 1.095227 |
| C15 | C17 | 1.463796 |
| C16 | C18 | 1.385231 |
| C16 | C19 | 1.390022 |
| C18 | H39 | 1.083480 |
| C18 | C20 | 1.388541 |
| C19 | H40 | 1.082416 |
| C19 | C21 | 1.385923 |
| C20 | C22 | 1.388638 |
| C21 | C22 | 1.388089 |
| C21 | H41 | 1.081725 |
| C22 | H42 | 1.082246 |
| C23 | C25 | 1.387202 |
| C23 | C24 | 1.389059 |
| C24 | C26 | 1.387800 |
| C24 | H43 | 1.082699 |
| C25 | H44 | 1.082567 |
| C25 | C27 | 1.387540 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.388781 |
| C27 | H46 | 1.082030 |
| C27 | C28 | 1.388032 |
| C28 | H47 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.03653177Eh |
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 | -2050.67065278 | Eh |
| Nuclear Repulsion | 2708.03689098 | Eh |
| Electronic Energy | -4758.70754376 | Eh |
| One Electron Energy | -8191.71413647 | Eh |
| Two Electron Energy | 3433.00659271 | Eh |
| Potential Energy | -4095.13653094 | Eh |
| Kinetic Energy | 2044.46587816 | Eh |
| Virial Ratio | 2.00303491 | |
| Dispersion correction | -0.024241234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.28662 | 10.70995 | -2.57667 |
| y | -38.55372 | 37.58823 | -0.96549 |
| z | -15.03142 | 13.62891 | -1.40251 |
| μ [Debye] | 7.85018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67065278 | Eh |
| Final Single Point Energy | -2050.69489402 | |
| CPCM Dielectric | -0.03653177 | Eh |
| Nuclear Repulsion | 2708.03689098 | Eh |
| Dispersion correction | -0.024241234 | Eh |
Report data
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