GENERAL INFO
| Title: | Cypermethrin_theta_CONF265_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457713 |
| 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 | 1.722353 |
| Cl2 | C14 | 1.722269 |
| O3 | C13 | 1.340062 |
| O3 | C15 | 1.419275 |
| O4 | C13 | 1.204635 |
| O5 | C23 | 1.370211 |
| O5 | C20 | 1.361450 |
| N6 | C17 | 1.148375 |
| C7 | C11 | 1.510570 |
| C7 | C9 | 1.515315 |
| C7 | C8 | 1.498199 |
| C7 | C10 | 1.510142 |
| C8 | C12 | 1.467063 |
| C8 | C9 | 1.526119 |
| C8 | H29 | 1.083296 |
| C9 | H30 | 1.084069 |
| C9 | C13 | 1.472511 |
| C10 | H31 | 1.087244 |
| C10 | H33 | 1.091549 |
| C10 | H32 | 1.091427 |
| C11 | H35 | 1.089524 |
| C11 | H34 | 1.091303 |
| C11 | H36 | 1.091521 |
| C12 | C14 | 1.327292 |
| C12 | H37 | 1.083375 |
| C15 | H38 | 1.094865 |
| C15 | C17 | 1.464697 |
| C15 | C16 | 1.510852 |
| C16 | C18 | 1.384827 |
| C16 | C19 | 1.390332 |
| C18 | C20 | 1.389203 |
| C18 | H39 | 1.083550 |
| C19 | C21 | 1.385424 |
| C19 | H40 | 1.082404 |
| C20 | C22 | 1.388939 |
| C21 | H41 | 1.082134 |
| C21 | C22 | 1.387838 |
| C22 | H42 | 1.082578 |
| C23 | C24 | 1.386530 |
| C23 | C25 | 1.389309 |
| C24 | H43 | 1.082793 |
| C24 | C26 | 1.387853 |
| C25 | C27 | 1.387162 |
| C25 | H44 | 1.082944 |
| C26 | C28 | 1.387552 |
| C26 | H45 | 1.082234 |
| C27 | H46 | 1.082370 |
| C27 | C28 | 1.388603 |
| C28 | H47 | 1.081965 |
Solvation input
| CPCM Dielectric | -0.03199764Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68383269 | Eh |
| Nuclear Repulsion | 2730.80858939 | Eh |
| Electronic Energy | -4781.49242208 | Eh |
| One Electron Energy | -8236.84260952 | Eh |
| Two Electron Energy | 3455.35018744 | Eh |
| Potential Energy | -4095.16011375 | Eh |
| Kinetic Energy | 2044.47628106 | Eh |
| Virial Ratio | 2.00303626 | |
| Dispersion correction | -0.024301337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.59408 | 12.94031 | 1.34623 |
| y | 3.17389 | -3.66370 | -0.48981 |
| z | 17.67733 | -16.98639 | 0.69094 |
| μ [Debye] | 4.04270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68383269 | Eh |
| Final Single Point Energy | -2050.70813403 | |
| CPCM Dielectric | -0.03199764 | Eh |
| Nuclear Repulsion | 2730.80858939 | Eh |
| Dispersion correction | -0.024301337 | Eh |
Report data
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