GENERAL INFO
| Title: | Cypermethrin_beta_CONF271_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421766 |
| 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 | 1.721182 |
| Cl2 | C14 | 1.722959 |
| O3 | C13 | 1.343625 |
| O3 | C15 | 1.423952 |
| O4 | C13 | 1.205272 |
| O5 | C23 | 1.375033 |
| O5 | C20 | 1.365943 |
| N6 | C17 | 1.150007 |
| C7 | C9 | 1.516978 |
| C7 | C10 | 1.508059 |
| C7 | C11 | 1.508948 |
| C7 | C8 | 1.502233 |
| C8 | C9 | 1.514095 |
| C8 | H29 | 1.084051 |
| C8 | C12 | 1.467612 |
| C9 | H30 | 1.084102 |
| C9 | C13 | 1.472291 |
| C10 | H33 | 1.087722 |
| C10 | H31 | 1.091304 |
| C10 | H32 | 1.091118 |
| C11 | H35 | 1.091300 |
| C11 | H36 | 1.090941 |
| C11 | H34 | 1.089232 |
| C12 | C14 | 1.326739 |
| C12 | H37 | 1.083308 |
| C15 | C16 | 1.509902 |
| C15 | H38 | 1.094702 |
| C15 | C17 | 1.463651 |
| C16 | C18 | 1.385454 |
| C16 | C19 | 1.390419 |
| C18 | C20 | 1.388995 |
| C18 | H39 | 1.083292 |
| C19 | H40 | 1.082971 |
| C19 | C21 | 1.385228 |
| C20 | C22 | 1.388452 |
| C21 | H41 | 1.081585 |
| C21 | C22 | 1.388057 |
| C22 | H42 | 1.082173 |
| C23 | C25 | 1.388974 |
| C23 | C24 | 1.386245 |
| C24 | H43 | 1.082519 |
| C24 | C26 | 1.388265 |
| C25 | H44 | 1.082778 |
| C25 | C27 | 1.387274 |
| C26 | H45 | 1.082022 |
| C26 | C28 | 1.387727 |
| C27 | H46 | 1.082022 |
| C27 | C28 | 1.389142 |
| C28 | H47 | 1.081678 |
Solvation input
| CPCM Dielectric | -0.03696826Eh |
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 | -2050.67301574 | Eh |
| Nuclear Repulsion | 2680.11903926 | Eh |
| Electronic Energy | -4730.79205499 | Eh |
| One Electron Energy | -8135.80692959 | Eh |
| Two Electron Energy | 3405.01487459 | Eh |
| Potential Energy | -4095.12834245 | Eh |
| Kinetic Energy | 2044.45532671 | Eh |
| Virial Ratio | 2.00304124 | |
| Dispersion correction | -0.022727514 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.01687 | -18.89724 | -0.88036 |
| y | 2.94297 | -2.99312 | -0.05014 |
| z | 9.03590 | -9.43543 | -0.39953 |
| μ [Debye] | 2.46066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67301574 | Eh |
| Final Single Point Energy | -2050.69574325 | |
| CPCM Dielectric | -0.03696826 | Eh |
| Nuclear Repulsion | 2680.11903926 | Eh |
| Dispersion correction | -0.022727514 | Eh |
Report data
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