GENERAL INFO
| Title: | Cypermethrin_zeta_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458159 |
| 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 | 1.719445 |
| Cl2 | C14 | 1.722428 |
| O3 | C15 | 1.421853 |
| O3 | C13 | 1.341425 |
| O4 | C13 | 1.204772 |
| O5 | C20 | 1.370055 |
| O5 | C23 | 1.366597 |
| N6 | C17 | 1.148337 |
| C7 | C11 | 1.511180 |
| C7 | C8 | 1.500476 |
| C7 | C9 | 1.512813 |
| C7 | C10 | 1.509901 |
| C8 | H29 | 1.083429 |
| C8 | C12 | 1.467182 |
| C8 | C9 | 1.525272 |
| C9 | C13 | 1.472111 |
| C9 | H30 | 1.084206 |
| C10 | H31 | 1.091589 |
| C10 | H33 | 1.086972 |
| C10 | H32 | 1.091474 |
| C11 | H36 | 1.089336 |
| C11 | H35 | 1.091474 |
| C11 | H34 | 1.091478 |
| C12 | H37 | 1.083384 |
| C12 | C14 | 1.327933 |
| C15 | C17 | 1.464171 |
| C15 | H38 | 1.094773 |
| C15 | C16 | 1.510728 |
| C16 | C18 | 1.391270 |
| C16 | C19 | 1.386135 |
| C18 | C20 | 1.382599 |
| C18 | H39 | 1.083939 |
| C19 | H40 | 1.082618 |
| C19 | C21 | 1.388884 |
| C20 | C22 | 1.388786 |
| C21 | C22 | 1.385138 |
| C21 | H41 | 1.081852 |
| C22 | H42 | 1.082987 |
| C23 | C24 | 1.389858 |
| C23 | C25 | 1.390498 |
| C24 | H43 | 1.082431 |
| C24 | C26 | 1.389160 |
| C25 | H44 | 1.083379 |
| C25 | C27 | 1.386052 |
| C26 | H45 | 1.082503 |
| C26 | C28 | 1.386863 |
| C27 | H46 | 1.082689 |
| C27 | C28 | 1.389436 |
| C28 | H47 | 1.082292 |
Solvation input
| CPCM Dielectric | -0.03257149Eh |
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 | -2050.68299890 | Eh |
| Nuclear Repulsion | 2953.07212022 | Eh |
| Electronic Energy | -5003.75511912 | Eh |
| One Electron Energy | -8681.58062464 | Eh |
| Two Electron Energy | 3677.82550552 | Eh |
| Potential Energy | -4095.14795095 | Eh |
| Kinetic Energy | 2044.46495205 | Eh |
| Virial Ratio | 2.00304141 | |
| Dispersion correction | -0.029643199 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.56033 | -9.18241 | -0.62209 |
| y | 10.94213 | -10.23849 | 0.70364 |
| z | 7.69994 | -6.06694 | 1.63299 |
| μ [Debye] | 4.78828 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6829989 | Eh |
| Final Single Point Energy | -2050.7126421 | |
| CPCM Dielectric | -0.03257149 | Eh |
| Nuclear Repulsion | 2953.07212022 | Eh |
| Dispersion correction | -0.029643199 | Eh |
Report data
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