GENERAL INFO
| Title: | Cypermethrin_beta_CONF102_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421839 |
| 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 | 1.721178 |
| Cl2 | C14 | 1.722865 |
| O3 | C15 | 1.426461 |
| O3 | C13 | 1.342700 |
| O4 | C13 | 1.205724 |
| O5 | C20 | 1.369477 |
| O5 | C23 | 1.375828 |
| N6 | C17 | 1.150125 |
| C7 | C8 | 1.503902 |
| C7 | C10 | 1.508119 |
| C7 | C11 | 1.508441 |
| C7 | C9 | 1.516779 |
| C8 | H29 | 1.083875 |
| C8 | C12 | 1.467993 |
| C8 | C9 | 1.512406 |
| C9 | C13 | 1.474054 |
| C9 | H30 | 1.084046 |
| C10 | H33 | 1.090753 |
| C10 | H32 | 1.091449 |
| C10 | H31 | 1.087793 |
| C11 | H36 | 1.088729 |
| C11 | H35 | 1.090923 |
| C11 | H34 | 1.091161 |
| C12 | C14 | 1.327020 |
| C12 | H37 | 1.083635 |
| C15 | C16 | 1.509114 |
| C15 | C17 | 1.463547 |
| C15 | H38 | 1.093747 |
| C16 | C19 | 1.388156 |
| C16 | C18 | 1.389609 |
| C18 | H39 | 1.084445 |
| C18 | C20 | 1.387025 |
| C19 | C21 | 1.387656 |
| C19 | H40 | 1.081853 |
| C20 | C22 | 1.388384 |
| C21 | H41 | 1.081606 |
| C21 | C22 | 1.385562 |
| C22 | H42 | 1.082535 |
| C23 | C24 | 1.389659 |
| C23 | C25 | 1.386678 |
| C24 | H43 | 1.082819 |
| C24 | C26 | 1.387230 |
| C25 | C27 | 1.388450 |
| C25 | H44 | 1.082420 |
| C26 | H45 | 1.082026 |
| C26 | C28 | 1.389197 |
| C27 | H46 | 1.082004 |
| C27 | C28 | 1.387813 |
| C28 | H47 | 1.081728 |
Solvation input
| CPCM Dielectric | -0.03664228Eh |
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 | -2050.67306823 | Eh |
| Nuclear Repulsion | 2699.04198530 | Eh |
| Electronic Energy | -4749.71505354 | Eh |
| One Electron Energy | -8173.78896907 | Eh |
| Two Electron Energy | 3424.07391553 | Eh |
| Potential Energy | -4095.11974755 | Eh |
| Kinetic Energy | 2044.44667932 | Eh |
| Virial Ratio | 2.00304551 | |
| Dispersion correction | -0.023214370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.44016 | -17.63561 | -0.19545 |
| y | 7.53512 | -7.93945 | -0.40433 |
| z | -22.59199 | 22.19721 | -0.39478 |
| μ [Debye] | 1.51985 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67306823 | Eh |
| Final Single Point Energy | -2050.6962826 | |
| CPCM Dielectric | -0.03664228 | Eh |
| Nuclear Repulsion | 2699.0419853 | Eh |
| Dispersion correction | -0.023214370 | Eh |
Report data
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