GENERAL INFO
| Title: | Cypermethrin_theta_CONF132_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421367 |
| 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 | 1.721427 |
| Cl2 | C14 | 1.722843 |
| O3 | C13 | 1.344523 |
| O3 | C15 | 1.420083 |
| O4 | C13 | 1.205175 |
| O5 | C23 | 1.374703 |
| O5 | C20 | 1.366049 |
| N6 | C17 | 1.150187 |
| C7 | C10 | 1.508445 |
| C7 | C11 | 1.509067 |
| C7 | C9 | 1.517234 |
| C7 | C8 | 1.501549 |
| C8 | C12 | 1.467712 |
| C8 | H29 | 1.084113 |
| C8 | C9 | 1.515944 |
| C9 | C13 | 1.471038 |
| C9 | H30 | 1.083970 |
| C10 | H32 | 1.087554 |
| C10 | H31 | 1.091038 |
| C10 | H33 | 1.091431 |
| C11 | H34 | 1.091237 |
| C11 | H36 | 1.088933 |
| C11 | H35 | 1.091035 |
| C12 | C14 | 1.326845 |
| C12 | H37 | 1.083506 |
| C15 | C16 | 1.511269 |
| C15 | H38 | 1.095241 |
| C15 | C17 | 1.463977 |
| C16 | C18 | 1.385154 |
| C16 | C19 | 1.389975 |
| C18 | C20 | 1.388962 |
| C18 | H39 | 1.083409 |
| C19 | H40 | 1.082294 |
| C19 | C21 | 1.385958 |
| C20 | C22 | 1.388748 |
| C21 | H41 | 1.081659 |
| C21 | C22 | 1.387915 |
| C22 | H42 | 1.082135 |
| C23 | C25 | 1.386726 |
| C23 | C24 | 1.389025 |
| C24 | H43 | 1.082699 |
| C24 | C26 | 1.387334 |
| C25 | C27 | 1.388153 |
| C25 | H44 | 1.082575 |
| C26 | H45 | 1.082004 |
| C26 | C28 | 1.389128 |
| C27 | H46 | 1.082049 |
| C27 | C28 | 1.387869 |
| C28 | H47 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.03793886Eh |
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 | -2050.67298995 | Eh |
| Nuclear Repulsion | 2659.51424146 | Eh |
| Electronic Energy | -4710.18723140 | Eh |
| One Electron Energy | -8094.36823587 | Eh |
| Two Electron Energy | 3384.18100447 | Eh |
| Potential Energy | -4095.12140201 | Eh |
| Kinetic Energy | 2044.44841206 | Eh |
| Virial Ratio | 2.00304462 | |
| Dispersion correction | -0.023165221 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.13787 | 6.39516 | 1.25729 |
| y | 37.82208 | -36.70143 | 1.12065 |
| z | -15.91745 | 14.15448 | -1.76296 |
| μ [Debye] | 6.19733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67298995 | Eh |
| Final Single Point Energy | -2050.69615517 | |
| CPCM Dielectric | -0.03793886 | Eh |
| Nuclear Repulsion | 2659.51424146 | Eh |
| Dispersion correction | -0.023165221 | Eh |
Report data
This HTML file
