GENERAL INFO
| Title: | Cypermethrin_beta_CONF155_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421815 |
| 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 | 1.719728 |
| Cl2 | C14 | 1.718642 |
| O3 | C15 | 1.420364 |
| O3 | C13 | 1.346756 |
| O4 | C13 | 1.206155 |
| O5 | C20 | 1.369048 |
| O5 | C23 | 1.374198 |
| N6 | C17 | 1.150140 |
| C7 | C9 | 1.521099 |
| C7 | C10 | 1.508304 |
| C7 | C11 | 1.509223 |
| C7 | C8 | 1.486248 |
| C8 | C9 | 1.522049 |
| C8 | H29 | 1.086769 |
| C8 | C12 | 1.477592 |
| C9 | C13 | 1.467896 |
| C9 | H30 | 1.083434 |
| C10 | H32 | 1.091384 |
| C10 | H31 | 1.090919 |
| C10 | H33 | 1.087265 |
| C11 | H34 | 1.091550 |
| C11 | H36 | 1.090070 |
| C11 | H35 | 1.090788 |
| C12 | H37 | 1.083512 |
| C12 | C14 | 1.325342 |
| C15 | C17 | 1.463816 |
| C15 | H38 | 1.094989 |
| C15 | C16 | 1.512342 |
| C16 | C19 | 1.390165 |
| C16 | C18 | 1.385634 |
| C18 | C20 | 1.389086 |
| C18 | H39 | 1.083523 |
| C19 | H40 | 1.082136 |
| C19 | C21 | 1.385483 |
| C20 | C22 | 1.386062 |
| C21 | C22 | 1.387684 |
| C21 | H41 | 1.081646 |
| C22 | H42 | 1.082330 |
| C23 | C24 | 1.389300 |
| C23 | C25 | 1.387146 |
| C24 | C26 | 1.387606 |
| C24 | H43 | 1.082605 |
| C25 | C27 | 1.387916 |
| C25 | H44 | 1.082472 |
| C26 | C28 | 1.388540 |
| C26 | H45 | 1.081966 |
| C27 | C28 | 1.387961 |
| C27 | H46 | 1.081967 |
| C28 | H47 | 1.081626 |
Solvation input
| CPCM Dielectric | -0.03647524Eh |
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 | -2050.67042258 | Eh |
| Nuclear Repulsion | 2783.20772380 | Eh |
| Electronic Energy | -4833.87814638 | Eh |
| One Electron Energy | -8342.31544230 | Eh |
| Two Electron Energy | 3508.43729592 | Eh |
| Potential Energy | -4095.13873234 | Eh |
| Kinetic Energy | 2044.46830976 | Eh |
| Virial Ratio | 2.00303361 | |
| Dispersion correction | -0.025414023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.76366 | -8.87029 | -1.10663 |
| y | -0.74917 | -0.37871 | -1.12788 |
| z | 26.93643 | -26.20617 | 0.73025 |
| μ [Debye] | 4.42449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67042258 | Eh |
| Final Single Point Energy | -2050.6958366 | |
| CPCM Dielectric | -0.03647524 | Eh |
| Nuclear Repulsion | 2783.2077238 | Eh |
| Dispersion correction | -0.025414023 | Eh |
Report data
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