GENERAL INFO
| Title: | Cypermethrin_theta_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457763 |
| 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 | 1.720889 |
| Cl2 | C14 | 1.722803 |
| O3 | C15 | 1.422271 |
| O3 | C13 | 1.340361 |
| O4 | C13 | 1.204751 |
| O5 | C20 | 1.364101 |
| O5 | C23 | 1.367463 |
| N6 | C17 | 1.148280 |
| C7 | C11 | 1.511226 |
| C7 | C8 | 1.498727 |
| C7 | C9 | 1.512832 |
| C7 | C10 | 1.510678 |
| C8 | H29 | 1.083487 |
| C8 | C12 | 1.466771 |
| C8 | C9 | 1.528683 |
| C9 | C13 | 1.472559 |
| C9 | H30 | 1.084070 |
| C10 | H31 | 1.091628 |
| C10 | H33 | 1.091443 |
| C10 | H32 | 1.086802 |
| C11 | H35 | 1.089571 |
| C11 | H34 | 1.091320 |
| C11 | H36 | 1.091472 |
| C12 | H37 | 1.083497 |
| C12 | C14 | 1.327917 |
| C15 | C16 | 1.509995 |
| C15 | C17 | 1.464197 |
| C15 | H38 | 1.094528 |
| C16 | C18 | 1.390694 |
| C16 | C19 | 1.385910 |
| C18 | C20 | 1.384378 |
| C18 | H39 | 1.083999 |
| C19 | C21 | 1.388727 |
| C19 | H40 | 1.082367 |
| C20 | C22 | 1.391441 |
| C21 | C22 | 1.384705 |
| C21 | H41 | 1.081851 |
| C22 | H42 | 1.082812 |
| C23 | C24 | 1.388511 |
| C23 | C25 | 1.389583 |
| C24 | C26 | 1.386914 |
| C24 | H43 | 1.083029 |
| C25 | C27 | 1.387630 |
| C25 | H44 | 1.082396 |
| C26 | C28 | 1.388330 |
| C26 | H45 | 1.082445 |
| C27 | C28 | 1.388182 |
| C27 | H46 | 1.082486 |
| C28 | H47 | 1.081980 |
Solvation input
| CPCM Dielectric | -0.03207444Eh |
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 | -2050.68281716 | Eh |
| Nuclear Repulsion | 2894.61924648 | Eh |
| Electronic Energy | -4945.30206364 | Eh |
| One Electron Energy | -8564.76476714 | Eh |
| Two Electron Energy | 3619.46270350 | Eh |
| Potential Energy | -4095.15286493 | Eh |
| Kinetic Energy | 2044.47004777 | Eh |
| Virial Ratio | 2.00303882 | |
| Dispersion correction | -0.027179725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.47545 | 10.22025 | 0.74480 |
| y | -8.50518 | 7.93681 | -0.56837 |
| z | 2.67552 | -1.27012 | 1.40540 |
| μ [Debye] | 4.29324 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68281716 | Eh |
| Final Single Point Energy | -2050.70999688 | |
| CPCM Dielectric | -0.03207444 | Eh |
| Nuclear Repulsion | 2894.61924648 | Eh |
| Dispersion correction | -0.027179725 | Eh |
Report data
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