GENERAL INFO
| Title: | Cypermethrin_beta_CONF317_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457428 |
| 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 | 1.721207 |
| Cl2 | C14 | 1.722146 |
| O3 | C13 | 1.343400 |
| O3 | C15 | 1.424057 |
| O4 | C13 | 1.204810 |
| O5 | C23 | 1.376340 |
| O5 | C20 | 1.365100 |
| N6 | C17 | 1.149869 |
| C7 | C9 | 1.516163 |
| C7 | C10 | 1.507327 |
| C7 | C11 | 1.507803 |
| C7 | C8 | 1.503787 |
| C8 | C9 | 1.510340 |
| C8 | H29 | 1.083800 |
| C8 | C12 | 1.467961 |
| C9 | H30 | 1.084321 |
| C9 | C13 | 1.473531 |
| C10 | H31 | 1.091244 |
| C10 | H33 | 1.087829 |
| C10 | H32 | 1.090652 |
| C11 | H35 | 1.090828 |
| C11 | H36 | 1.088560 |
| C11 | H34 | 1.091045 |
| C12 | H37 | 1.083410 |
| C12 | C14 | 1.326133 |
| C15 | C17 | 1.464094 |
| C15 | C16 | 1.509160 |
| C15 | H38 | 1.094504 |
| C16 | C18 | 1.388671 |
| C16 | C19 | 1.386940 |
| C18 | C20 | 1.386737 |
| C18 | H39 | 1.084134 |
| C19 | H40 | 1.082102 |
| C19 | C21 | 1.387464 |
| C20 | C22 | 1.391136 |
| C21 | C22 | 1.386287 |
| C21 | H41 | 1.081502 |
| C22 | H42 | 1.081982 |
| C23 | C24 | 1.385674 |
| C23 | C25 | 1.388589 |
| C24 | H43 | 1.082611 |
| C24 | C26 | 1.388463 |
| C25 | C27 | 1.387041 |
| C25 | H44 | 1.082766 |
| C26 | H45 | 1.081865 |
| C26 | C28 | 1.387479 |
| C27 | H46 | 1.082048 |
| C27 | C28 | 1.389161 |
| C28 | H47 | 1.081571 |
Solvation input
| CPCM Dielectric | -0.03693636Eh |
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 | -2050.67291209 | Eh |
| Nuclear Repulsion | 2682.59890714 | Eh |
| Electronic Energy | -4733.27181923 | Eh |
| One Electron Energy | -8140.70813260 | Eh |
| Two Electron Energy | 3407.43631337 | Eh |
| Potential Energy | -4095.14097720 | Eh |
| Kinetic Energy | 2044.46806511 | Eh |
| Virial Ratio | 2.00303494 | |
| Dispersion correction | -0.022761558 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.84309 | -19.48433 | -0.64124 |
| y | 4.94333 | -4.69052 | 0.25281 |
| z | -7.50278 | 8.05977 | 0.55698 |
| μ [Debye] | 2.25251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67291209 | Eh |
| Final Single Point Energy | -2050.69567365 | |
| CPCM Dielectric | -0.03693636 | Eh |
| Nuclear Repulsion | 2682.59890714 | Eh |
| Dispersion correction | -0.022761558 | Eh |
Report data
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