GENERAL INFO
| Title: | Cypermethrin_theta_CONF114_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457807 |
| 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 | 1.721462 |
| Cl2 | C14 | 1.722558 |
| O3 | C15 | 1.421493 |
| O3 | C13 | 1.344686 |
| O4 | C13 | 1.205230 |
| O5 | C23 | 1.373608 |
| O5 | C20 | 1.366060 |
| N6 | C17 | 1.150073 |
| C7 | C8 | 1.500807 |
| C7 | C11 | 1.509083 |
| C7 | C9 | 1.518473 |
| C7 | C10 | 1.508285 |
| C8 | C12 | 1.467786 |
| C8 | H29 | 1.084189 |
| C8 | C9 | 1.515659 |
| C9 | H30 | 1.083917 |
| C9 | C13 | 1.469986 |
| C10 | H32 | 1.091028 |
| C10 | H31 | 1.091414 |
| C10 | H33 | 1.087344 |
| C11 | H35 | 1.091182 |
| C11 | H36 | 1.090963 |
| C11 | H34 | 1.088915 |
| C12 | C14 | 1.326840 |
| C12 | H37 | 1.083532 |
| C15 | C16 | 1.511490 |
| C15 | H38 | 1.095017 |
| C15 | C17 | 1.463881 |
| C16 | C19 | 1.389908 |
| C16 | C18 | 1.386910 |
| C18 | C20 | 1.389956 |
| C18 | H39 | 1.083064 |
| C19 | C21 | 1.385540 |
| C19 | H40 | 1.082640 |
| C20 | C22 | 1.387974 |
| C21 | C22 | 1.386342 |
| C21 | H41 | 1.081571 |
| C22 | H42 | 1.082446 |
| C23 | C25 | 1.389388 |
| C23 | C24 | 1.387553 |
| C24 | C26 | 1.387637 |
| C24 | H43 | 1.082607 |
| C25 | C27 | 1.388088 |
| C25 | H44 | 1.082639 |
| C26 | H45 | 1.082083 |
| C26 | C28 | 1.388084 |
| C27 | H46 | 1.082076 |
| C27 | C28 | 1.388712 |
| C28 | H47 | 1.081754 |
Solvation input
| CPCM Dielectric | -0.03732671Eh |
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 | -2050.67278127 | Eh |
| Nuclear Repulsion | 2680.94620067 | Eh |
| Electronic Energy | -4731.61898195 | Eh |
| One Electron Energy | -8137.28233622 | Eh |
| Two Electron Energy | 3405.66335428 | Eh |
| Potential Energy | -4095.12147642 | Eh |
| Kinetic Energy | 2044.44869515 | Eh |
| Virial Ratio | 2.00304438 | |
| Dispersion correction | -0.023337497 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.39508 | 21.08281 | -0.31227 |
| y | 26.53589 | -26.43710 | 0.09879 |
| z | -10.15272 | 8.85514 | -1.29757 |
| μ [Debye] | 3.40161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67278127 | Eh |
| Final Single Point Energy | -2050.69611877 | |
| CPCM Dielectric | -0.03732671 | Eh |
| Nuclear Repulsion | 2680.94620067 | Eh |
| Dispersion correction | -0.023337497 | Eh |
Report data
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