GENERAL INFO
| Title: | Cypermethrin_zeta_CONF99_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458213 |
| 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 | 1.721275 |
| Cl2 | C14 | 1.723534 |
| O3 | C15 | 1.420946 |
| O3 | C13 | 1.344603 |
| O4 | C13 | 1.203144 |
| O5 | C20 | 1.362871 |
| O5 | C23 | 1.369611 |
| N6 | C17 | 1.148751 |
| C7 | C9 | 1.517943 |
| C7 | C8 | 1.502077 |
| C7 | C10 | 1.509355 |
| C7 | C11 | 1.509411 |
| C8 | C9 | 1.514436 |
| C8 | H29 | 1.084275 |
| C8 | C12 | 1.468604 |
| C9 | H30 | 1.084303 |
| C9 | C13 | 1.472229 |
| C10 | H31 | 1.091993 |
| C10 | H33 | 1.087949 |
| C10 | H32 | 1.091901 |
| C11 | H34 | 1.091490 |
| C11 | H36 | 1.091796 |
| C11 | H35 | 1.089399 |
| C12 | H37 | 1.083770 |
| C12 | C14 | 1.326871 |
| C15 | H38 | 1.095106 |
| C15 | C17 | 1.465495 |
| C15 | C16 | 1.512151 |
| C16 | C18 | 1.389543 |
| C16 | C19 | 1.386528 |
| C18 | H39 | 1.083790 |
| C18 | C20 | 1.386621 |
| C19 | H40 | 1.082575 |
| C19 | C21 | 1.388143 |
| C20 | C22 | 1.391419 |
| C21 | C22 | 1.385319 |
| C21 | H41 | 1.082027 |
| C22 | H42 | 1.082609 |
| C23 | C25 | 1.389555 |
| C23 | C24 | 1.387212 |
| C24 | H43 | 1.082835 |
| C24 | C26 | 1.387795 |
| C25 | C27 | 1.387475 |
| C25 | H44 | 1.083186 |
| C26 | C28 | 1.387689 |
| C26 | H45 | 1.082564 |
| C27 | C28 | 1.388860 |
| C27 | H46 | 1.082479 |
| C28 | H47 | 1.082104 |
Solvation input
| CPCM Dielectric | -0.03144685Eh |
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 | -2050.68689984 | Eh |
| Nuclear Repulsion | 2679.45001332 | Eh |
| Electronic Energy | -4730.13691316 | Eh |
| One Electron Energy | -8134.28693726 | Eh |
| Two Electron Energy | 3404.15002411 | Eh |
| Potential Energy | -4095.14072509 | Eh |
| Kinetic Energy | 2044.45382526 | Eh |
| Virial Ratio | 2.00304877 | |
| Dispersion correction | -0.023455662 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.36892 | 0.59940 | -0.76952 |
| y | -42.34757 | 41.17948 | -1.16809 |
| z | 11.07975 | -9.79052 | 1.28923 |
| μ [Debye] | 4.83525 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68689984 | Eh |
| Final Single Point Energy | -2050.7103555 | |
| CPCM Dielectric | -0.03144685 | Eh |
| Nuclear Repulsion | 2679.45001332 | Eh |
| Dispersion correction | -0.023455662 | Eh |
Report data
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