GENERAL INFO
| Title: | Cypermethrin_beta_CONF224_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457395 |
| 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 | 1.723041 |
| Cl2 | C14 | 1.723672 |
| O3 | C15 | 1.427289 |
| O3 | C13 | 1.342007 |
| O4 | C13 | 1.205272 |
| O5 | C20 | 1.364340 |
| O5 | C23 | 1.376632 |
| N6 | C17 | 1.150141 |
| C7 | C10 | 1.508218 |
| C7 | C11 | 1.508759 |
| C7 | C8 | 1.502593 |
| C7 | C9 | 1.515908 |
| C8 | C12 | 1.467570 |
| C8 | H29 | 1.083818 |
| C8 | C9 | 1.513135 |
| C9 | H30 | 1.084411 |
| C9 | C13 | 1.473444 |
| C10 | H31 | 1.091386 |
| C10 | H33 | 1.087888 |
| C10 | H32 | 1.090901 |
| C11 | H36 | 1.091060 |
| C11 | H34 | 1.089225 |
| C11 | H35 | 1.091381 |
| C12 | C14 | 1.327272 |
| C12 | H37 | 1.083596 |
| C15 | C17 | 1.463588 |
| C15 | H38 | 1.094399 |
| C15 | C16 | 1.507628 |
| C16 | C18 | 1.388919 |
| C16 | C19 | 1.389898 |
| C18 | H39 | 1.082620 |
| C18 | C20 | 1.389832 |
| C19 | C21 | 1.386063 |
| C19 | H40 | 1.082891 |
| C20 | C22 | 1.389784 |
| C21 | H41 | 1.081831 |
| C21 | C22 | 1.385285 |
| C22 | H42 | 1.082752 |
| C23 | C25 | 1.388646 |
| C23 | C24 | 1.385842 |
| C24 | C26 | 1.388485 |
| C24 | H43 | 1.082598 |
| C25 | H44 | 1.083042 |
| C25 | C27 | 1.387017 |
| C26 | H45 | 1.082145 |
| C26 | C28 | 1.387605 |
| C27 | C28 | 1.389707 |
| C27 | H46 | 1.082019 |
| C28 | H47 | 1.081722 |
Solvation input
| CPCM Dielectric | -0.03582930Eh |
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 | -2050.67285788 | Eh |
| Nuclear Repulsion | 2714.99666091 | Eh |
| Electronic Energy | -4765.66951879 | Eh |
| One Electron Energy | -8205.62150504 | Eh |
| Two Electron Energy | 3439.95198625 | Eh |
| Potential Energy | -4095.11757049 | Eh |
| Kinetic Energy | 2044.44471260 | Eh |
| Virial Ratio | 2.00304638 | |
| Dispersion correction | -0.022884507 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.24484 | -17.63100 | -0.38615 |
| y | -2.32857 | 1.90701 | -0.42156 |
| z | 18.89112 | -18.86414 | 0.02698 |
| μ [Debye] | 1.45473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67285788 | Eh |
| Final Single Point Energy | -2050.69574239 | |
| CPCM Dielectric | -0.0358293 | Eh |
| Nuclear Repulsion | 2714.99666091 | Eh |
| Dispersion correction | -0.022884507 | Eh |
Report data
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