GENERAL INFO
| Title: | Cypermethrin_zeta_CONF64_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420993 |
| 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 | 1.721341 |
| Cl2 | C14 | 1.722828 |
| O3 | C15 | 1.419177 |
| O3 | C13 | 1.343794 |
| O4 | C13 | 1.202773 |
| O5 | C20 | 1.363376 |
| O5 | C23 | 1.369115 |
| N6 | C17 | 1.148259 |
| C7 | C8 | 1.503891 |
| C7 | C11 | 1.509197 |
| C7 | C10 | 1.508648 |
| C7 | C9 | 1.517951 |
| C8 | C12 | 1.467873 |
| C8 | H29 | 1.083990 |
| C8 | C9 | 1.511846 |
| C9 | H30 | 1.084569 |
| C9 | C13 | 1.473475 |
| C10 | H31 | 1.088259 |
| C10 | H33 | 1.091538 |
| C10 | H32 | 1.092101 |
| C11 | H34 | 1.089256 |
| C11 | H35 | 1.091651 |
| C11 | H36 | 1.091382 |
| C12 | C14 | 1.327013 |
| C12 | H37 | 1.083716 |
| C15 | C16 | 1.512563 |
| C15 | H38 | 1.095358 |
| C15 | C17 | 1.464819 |
| C16 | C19 | 1.386438 |
| C16 | C18 | 1.388480 |
| C18 | C20 | 1.386189 |
| C18 | H39 | 1.083638 |
| C19 | H40 | 1.082658 |
| C19 | C21 | 1.387758 |
| C20 | C22 | 1.390903 |
| C21 | C22 | 1.385505 |
| C21 | H41 | 1.081973 |
| C22 | H42 | 1.082604 |
| C23 | C25 | 1.387427 |
| C23 | C24 | 1.389815 |
| C24 | H43 | 1.083111 |
| C24 | C26 | 1.387400 |
| C25 | H44 | 1.082876 |
| C25 | C27 | 1.387421 |
| C26 | C28 | 1.388517 |
| C26 | H45 | 1.082443 |
| C27 | H46 | 1.082393 |
| C27 | C28 | 1.387899 |
| C28 | H47 | 1.081999 |
Solvation input
| CPCM Dielectric | -0.03204302Eh |
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 | -2050.68629545 | Eh |
| Nuclear Repulsion | 2730.11979858 | Eh |
| Electronic Energy | -4780.80609403 | Eh |
| One Electron Energy | -8235.39172911 | Eh |
| Two Electron Energy | 3454.58563508 | Eh |
| Potential Energy | -4095.15839008 | Eh |
| Kinetic Energy | 2044.47209463 | Eh |
| Virial Ratio | 2.00303951 | |
| Dispersion correction | -0.024712653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.09125 | -2.21230 | -1.12105 |
| y | -39.79966 | 38.57359 | -1.22607 |
| z | 0.70357 | 0.17154 | 0.87512 |
| μ [Debye] | 4.77279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68629545 | Eh |
| Final Single Point Energy | -2050.7110081 | |
| CPCM Dielectric | -0.03204302 | Eh |
| Nuclear Repulsion | 2730.11979858 | Eh |
| Dispersion correction | -0.024712653 | Eh |
Report data
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