GENERAL INFO
| Title: | Cypermethrin_theta_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457851 |
| 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 | 1.720632 |
| Cl2 | C14 | 1.721252 |
| O3 | C13 | 1.349723 |
| O3 | C15 | 1.414464 |
| O4 | C13 | 1.204684 |
| O5 | C23 | 1.374839 |
| O5 | C20 | 1.369812 |
| N6 | C17 | 1.149982 |
| C7 | C8 | 1.501505 |
| C7 | C11 | 1.508808 |
| C7 | C9 | 1.520042 |
| C7 | C10 | 1.507815 |
| C8 | C12 | 1.471141 |
| C8 | H29 | 1.084900 |
| C8 | C9 | 1.511877 |
| C9 | C13 | 1.468976 |
| C9 | H30 | 1.084076 |
| C10 | H31 | 1.091244 |
| C10 | H33 | 1.087710 |
| C10 | H32 | 1.091358 |
| C11 | H34 | 1.089214 |
| C11 | H36 | 1.090854 |
| C11 | H35 | 1.091362 |
| C12 | C14 | 1.325799 |
| C12 | H37 | 1.083586 |
| C15 | C17 | 1.468531 |
| C15 | H38 | 1.093946 |
| C15 | C16 | 1.517064 |
| C16 | C19 | 1.390075 |
| C16 | C18 | 1.386508 |
| C18 | C20 | 1.387631 |
| C18 | H39 | 1.082851 |
| C19 | H40 | 1.082615 |
| C19 | C21 | 1.386466 |
| C20 | C22 | 1.385265 |
| C21 | C22 | 1.386345 |
| C21 | H41 | 1.081513 |
| C22 | H42 | 1.082031 |
| C23 | C24 | 1.387206 |
| C23 | C25 | 1.390665 |
| C24 | C26 | 1.388059 |
| C24 | H43 | 1.082549 |
| C25 | C27 | 1.386976 |
| C25 | H44 | 1.082495 |
| C26 | C28 | 1.387703 |
| C26 | H45 | 1.082097 |
| C27 | C28 | 1.388767 |
| C27 | H46 | 1.082075 |
| C28 | H47 | 1.081660 |
Solvation input
| CPCM Dielectric | -0.03804539Eh |
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 | -2050.67180744 | Eh |
| Nuclear Repulsion | 2915.99651118 | Eh |
| Electronic Energy | -4966.66831862 | Eh |
| One Electron Energy | -8607.61555370 | Eh |
| Two Electron Energy | 3640.94723509 | Eh |
| Potential Energy | -4095.13081515 | Eh |
| Kinetic Energy | 2044.45900771 | Eh |
| Virial Ratio | 2.00303885 | |
| Dispersion correction | -0.029219931 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.31863 | 15.82836 | 0.50973 |
| y | -6.26984 | 6.11699 | -0.15285 |
| z | 4.65355 | -2.51656 | 2.13699 |
| μ [Debye] | 5.59768 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67180744 | Eh |
| Final Single Point Energy | -2050.70102737 | |
| CPCM Dielectric | -0.03804539 | Eh |
| Nuclear Repulsion | 2915.99651118 | Eh |
| Dispersion correction | -0.029219931 | Eh |
Report data
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