GENERAL INFO
| Title: | Cypermethrin_beta_CONF196_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421802 |
| 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 | 1.721557 |
| Cl2 | C14 | 1.722625 |
| O3 | C15 | 1.424601 |
| O3 | C13 | 1.342874 |
| O4 | C13 | 1.205051 |
| O5 | C20 | 1.368765 |
| O5 | C23 | 1.373047 |
| N6 | C17 | 1.150331 |
| C7 | C10 | 1.508133 |
| C7 | C11 | 1.508292 |
| C7 | C9 | 1.515912 |
| C7 | C8 | 1.505744 |
| C8 | H29 | 1.084122 |
| C8 | C9 | 1.509361 |
| C8 | C12 | 1.468383 |
| C9 | H30 | 1.084716 |
| C9 | C13 | 1.474371 |
| C10 | H32 | 1.091058 |
| C10 | H31 | 1.091456 |
| C10 | H33 | 1.088495 |
| C11 | H35 | 1.091341 |
| C11 | H34 | 1.088970 |
| C11 | H36 | 1.091044 |
| C12 | H37 | 1.083519 |
| C12 | C14 | 1.326737 |
| C15 | C17 | 1.463845 |
| C15 | H38 | 1.094610 |
| C15 | C16 | 1.508963 |
| C16 | C19 | 1.391302 |
| C16 | C18 | 1.386134 |
| C18 | H39 | 1.083326 |
| C18 | C20 | 1.390078 |
| C19 | C21 | 1.384537 |
| C19 | H40 | 1.082939 |
| C20 | C22 | 1.385944 |
| C21 | H41 | 1.081522 |
| C21 | C22 | 1.387926 |
| C22 | H42 | 1.082346 |
| C23 | C25 | 1.389317 |
| C23 | C24 | 1.387956 |
| C24 | C26 | 1.387301 |
| C24 | H43 | 1.082581 |
| C25 | H44 | 1.082547 |
| C25 | C27 | 1.387929 |
| C26 | C28 | 1.388236 |
| C26 | H45 | 1.082081 |
| C27 | H46 | 1.082049 |
| C27 | C28 | 1.388321 |
| C28 | H47 | 1.081642 |
Solvation input
| CPCM Dielectric | -0.03731452Eh |
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 | -2050.67276690 | Eh |
| Nuclear Repulsion | 2678.52492096 | Eh |
| Electronic Energy | -4729.19768786 | Eh |
| One Electron Energy | -8132.52573989 | Eh |
| Two Electron Energy | 3403.32805203 | Eh |
| Potential Energy | -4095.12138220 | Eh |
| Kinetic Energy | 2044.44861530 | Eh |
| Virial Ratio | 2.00304442 | |
| Dispersion correction | -0.022928819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.29736 | -20.28138 | 0.01598 |
| y | 4.38573 | -4.89578 | -0.51005 |
| z | 21.50192 | -21.46621 | 0.03571 |
| μ [Debye] | 1.30027 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6727669 | Eh |
| Final Single Point Energy | -2050.69569572 | |
| CPCM Dielectric | -0.03731452 | Eh |
| Nuclear Repulsion | 2678.52492096 | Eh |
| Dispersion correction | -0.022928819 | Eh |
Report data
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