GENERAL INFO
| Title: | Cypermethrin_beta_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421846 |
| 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 | 1.721962 |
| Cl2 | C14 | 1.717371 |
| O3 | C13 | 1.345846 |
| O3 | C15 | 1.425073 |
| O4 | C13 | 1.204408 |
| O5 | C23 | 1.370056 |
| O5 | C20 | 1.361681 |
| N6 | C17 | 1.148345 |
| C7 | C10 | 1.508081 |
| C7 | C8 | 1.486136 |
| C7 | C11 | 1.509277 |
| C7 | C9 | 1.520675 |
| C8 | H29 | 1.087305 |
| C8 | C9 | 1.519972 |
| C8 | C12 | 1.478143 |
| C9 | H30 | 1.083864 |
| C9 | C13 | 1.469809 |
| C10 | H32 | 1.091521 |
| C10 | H33 | 1.087716 |
| C10 | H31 | 1.091301 |
| C11 | H35 | 1.091112 |
| C11 | H36 | 1.090551 |
| C11 | H34 | 1.091783 |
| C12 | C14 | 1.326107 |
| C12 | H37 | 1.083874 |
| C15 | C17 | 1.463800 |
| C15 | C16 | 1.509857 |
| C15 | H38 | 1.093934 |
| C16 | C19 | 1.387665 |
| C16 | C18 | 1.389623 |
| C18 | H39 | 1.084530 |
| C18 | C20 | 1.386906 |
| C19 | C21 | 1.387806 |
| C19 | H40 | 1.082286 |
| C20 | C22 | 1.391437 |
| C21 | C22 | 1.386038 |
| C21 | H41 | 1.082019 |
| C22 | H42 | 1.082319 |
| C23 | C25 | 1.387213 |
| C23 | C24 | 1.389046 |
| C24 | H43 | 1.081936 |
| C24 | C26 | 1.386898 |
| C25 | H44 | 1.082813 |
| C25 | C27 | 1.387974 |
| C26 | H45 | 1.082429 |
| C26 | C28 | 1.388664 |
| C27 | H46 | 1.082359 |
| C27 | C28 | 1.387747 |
| C28 | H47 | 1.082019 |
Solvation input
| CPCM Dielectric | -0.02877421Eh |
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 | -2050.68227271 | Eh |
| Nuclear Repulsion | 2887.45112288 | Eh |
| Electronic Energy | -4938.13339559 | Eh |
| One Electron Energy | -8550.78186357 | Eh |
| Two Electron Energy | 3612.64846798 | Eh |
| Potential Energy | -4095.16153253 | Eh |
| Kinetic Energy | 2044.47925982 | Eh |
| Virial Ratio | 2.00303403 | |
| Dispersion correction | -0.027183219 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.34182 | -3.17453 | -1.83270 |
| y | -11.02831 | 10.61658 | -0.41173 |
| z | 1.73313 | -0.31020 | 1.42293 |
| μ [Debye] | 5.98972 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68227271 | Eh |
| Final Single Point Energy | -2050.70945593 | |
| CPCM Dielectric | -0.02877421 | Eh |
| Nuclear Repulsion | 2887.45112288 | Eh |
| Dispersion correction | -0.027183219 | Eh |
Report data
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