GENERAL INFO
| Title: | Cypermethrin_beta_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457287 |
| 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 | 1.719829 |
| Cl2 | C14 | 1.723193 |
| O3 | C15 | 1.416444 |
| O3 | C13 | 1.347465 |
| O4 | C13 | 1.202992 |
| O5 | C20 | 1.367082 |
| O5 | C23 | 1.365852 |
| N6 | C17 | 1.148271 |
| C7 | C8 | 1.498122 |
| C7 | C10 | 1.508984 |
| C7 | C11 | 1.510190 |
| C7 | C9 | 1.511205 |
| C8 | C12 | 1.466446 |
| C8 | H29 | 1.084055 |
| C8 | C9 | 1.527343 |
| C9 | H30 | 1.083873 |
| C9 | C13 | 1.471041 |
| C10 | H31 | 1.087201 |
| C10 | H33 | 1.091411 |
| C10 | H32 | 1.091452 |
| C11 | H36 | 1.089552 |
| C11 | H35 | 1.091254 |
| C11 | H34 | 1.091419 |
| C12 | C14 | 1.327575 |
| C12 | H37 | 1.083376 |
| C15 | C16 | 1.515406 |
| C15 | C17 | 1.464812 |
| C15 | H38 | 1.095336 |
| C16 | C18 | 1.388759 |
| C16 | C19 | 1.386970 |
| C18 | H39 | 1.082989 |
| C18 | C20 | 1.385042 |
| C19 | C21 | 1.388033 |
| C19 | H40 | 1.083025 |
| C20 | C22 | 1.388864 |
| C21 | H41 | 1.081872 |
| C21 | C22 | 1.385880 |
| C22 | H42 | 1.082843 |
| C23 | C24 | 1.388788 |
| C23 | C25 | 1.390814 |
| C24 | H43 | 1.082014 |
| C24 | C26 | 1.389200 |
| C25 | C27 | 1.385172 |
| C25 | H44 | 1.082937 |
| C26 | C28 | 1.386365 |
| C26 | H45 | 1.082416 |
| C27 | H46 | 1.082465 |
| C27 | C28 | 1.389175 |
| C28 | H47 | 1.081903 |
Solvation input
| CPCM Dielectric | -0.03240962Eh |
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 | -2050.68429126 | Eh |
| Nuclear Repulsion | 2877.98365325 | Eh |
| Electronic Energy | -4928.66794451 | Eh |
| One Electron Energy | -8531.74682707 | Eh |
| Two Electron Energy | 3603.07888256 | Eh |
| Potential Energy | -4095.15515072 | Eh |
| Kinetic Energy | 2044.47085946 | Eh |
| Virial Ratio | 2.00303914 | |
| Dispersion correction | -0.026062454 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.22846 | -8.05425 | -0.82579 |
| y | -11.06716 | 10.49966 | -0.56750 |
| z | 7.36245 | -6.19191 | 1.17054 |
| μ [Debye] | 3.91647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68429126 | Eh |
| Final Single Point Energy | -2050.71035372 | |
| CPCM Dielectric | -0.03240962 | Eh |
| Nuclear Repulsion | 2877.98365325 | Eh |
| Dispersion correction | -0.026062454 | Eh |
Report data
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