GENERAL INFO
| Title: | Cypermethrin_zeta_CONF172_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458086 |
| 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 | 1.722031 |
| Cl2 | C14 | 1.722355 |
| O3 | C15 | 1.421316 |
| O3 | C13 | 1.339563 |
| O4 | C13 | 1.204622 |
| O5 | C23 | 1.368949 |
| O5 | C20 | 1.360962 |
| N6 | C17 | 1.148284 |
| C7 | C9 | 1.516174 |
| C7 | C8 | 1.498121 |
| C7 | C11 | 1.510468 |
| C7 | C10 | 1.509797 |
| C8 | C9 | 1.524299 |
| C8 | C12 | 1.467632 |
| C8 | H29 | 1.083220 |
| C9 | H30 | 1.084119 |
| C9 | C13 | 1.473820 |
| C10 | H32 | 1.091426 |
| C10 | H31 | 1.091553 |
| C10 | H33 | 1.087225 |
| C11 | H35 | 1.091551 |
| C11 | H34 | 1.089347 |
| C11 | H36 | 1.091197 |
| C12 | C14 | 1.327187 |
| C12 | H37 | 1.083259 |
| C15 | C16 | 1.511415 |
| C15 | H38 | 1.094633 |
| C15 | C17 | 1.463798 |
| C16 | C19 | 1.389978 |
| C16 | C18 | 1.386438 |
| C18 | H39 | 1.083064 |
| C18 | C20 | 1.390032 |
| C19 | H40 | 1.082856 |
| C19 | C21 | 1.385465 |
| C20 | C22 | 1.388501 |
| C21 | H41 | 1.081933 |
| C21 | C22 | 1.386017 |
| C22 | H42 | 1.082809 |
| C23 | C24 | 1.387904 |
| C23 | C25 | 1.389861 |
| C24 | C26 | 1.387266 |
| C24 | H43 | 1.082973 |
| C25 | H44 | 1.083074 |
| C25 | C27 | 1.387699 |
| C26 | H45 | 1.082438 |
| C26 | C28 | 1.387836 |
| C27 | H46 | 1.082438 |
| C27 | C28 | 1.388556 |
| C28 | H47 | 1.082066 |
Solvation input
| CPCM Dielectric | -0.03126100Eh |
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 | -2050.68352544 | Eh |
| Nuclear Repulsion | 2768.99082071 | Eh |
| Electronic Energy | -4819.67434615 | Eh |
| One Electron Energy | -8313.22292759 | Eh |
| Two Electron Energy | 3493.54858143 | Eh |
| Potential Energy | -4095.15510402 | Eh |
| Kinetic Energy | 2044.47157858 | Eh |
| Virial Ratio | 2.00303841 | |
| Dispersion correction | -0.024851883 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.09429 | -5.48278 | -1.38849 |
| y | -1.55399 | 2.25683 | 0.70284 |
| z | 29.50872 | -28.48634 | 1.02238 |
| μ [Debye] | 4.73289 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68352544 | Eh |
| Final Single Point Energy | -2050.70837733 | |
| CPCM Dielectric | -0.031261 | Eh |
| Nuclear Repulsion | 2768.99082071 | Eh |
| Dispersion correction | -0.024851883 | Eh |
Report data
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