GENERAL INFO
| Title: | Cypermethrin_beta_CONF278_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421932 |
| 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 | 1.721145 |
| Cl2 | C14 | 1.722841 |
| O3 | C15 | 1.416585 |
| O3 | C13 | 1.347296 |
| O4 | C13 | 1.202320 |
| O5 | C23 | 1.370863 |
| O5 | C20 | 1.362443 |
| N6 | C17 | 1.148408 |
| C7 | C10 | 1.508804 |
| C7 | C9 | 1.519516 |
| C7 | C11 | 1.508936 |
| C7 | C8 | 1.503921 |
| C8 | C12 | 1.468618 |
| C8 | H29 | 1.084245 |
| C8 | C9 | 1.510851 |
| C9 | H30 | 1.084670 |
| C9 | C13 | 1.472034 |
| C10 | H31 | 1.091808 |
| C10 | H33 | 1.088202 |
| C10 | H32 | 1.091644 |
| C11 | H35 | 1.089262 |
| C11 | H34 | 1.091388 |
| C11 | H36 | 1.091709 |
| C12 | H37 | 1.083646 |
| C12 | C14 | 1.327018 |
| C15 | C16 | 1.516557 |
| C15 | H38 | 1.093765 |
| C15 | C17 | 1.467884 |
| C16 | C19 | 1.387316 |
| C16 | C18 | 1.389661 |
| C18 | H39 | 1.083456 |
| C18 | C20 | 1.386828 |
| C19 | C21 | 1.387816 |
| C19 | H40 | 1.082335 |
| C20 | C22 | 1.389983 |
| C21 | C22 | 1.384988 |
| C21 | H41 | 1.081989 |
| C22 | H42 | 1.082348 |
| C23 | C24 | 1.389333 |
| C23 | C25 | 1.386386 |
| C24 | H43 | 1.083166 |
| C24 | C26 | 1.386938 |
| C25 | H44 | 1.082869 |
| C25 | C27 | 1.388084 |
| C26 | C28 | 1.389080 |
| C26 | H45 | 1.082417 |
| C27 | H46 | 1.082382 |
| C27 | C28 | 1.387518 |
| C28 | H47 | 1.082053 |
Solvation input
| CPCM Dielectric | -0.03364695Eh |
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 | -2050.68453665 | Eh |
| Nuclear Repulsion | 2730.52002098 | Eh |
| Electronic Energy | -4781.20455763 | Eh |
| One Electron Energy | -8236.68594546 | Eh |
| Two Electron Energy | 3455.48138783 | Eh |
| Potential Energy | -4095.15389182 | Eh |
| Kinetic Energy | 2044.46935517 | Eh |
| Virial Ratio | 2.00304000 | |
| Dispersion correction | -0.024965612 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.76595 | -9.42074 | -0.65479 |
| y | 38.07878 | -35.99768 | 2.08110 |
| z | 21.83318 | -19.05661 | 2.77656 |
| μ [Debye] | 8.97547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68453665 | Eh |
| Final Single Point Energy | -2050.70950226 | |
| CPCM Dielectric | -0.03364695 | Eh |
| Nuclear Repulsion | 2730.52002098 | Eh |
| Dispersion correction | -0.024965612 | Eh |
Report data
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