GENERAL INFO
| Title: | Cypermethrin_beta_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421945 |
| 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 | 1.721548 |
| Cl2 | C14 | 1.723133 |
| O3 | C15 | 1.420834 |
| O3 | C13 | 1.343974 |
| O4 | C13 | 1.202717 |
| O5 | C23 | 1.372465 |
| O5 | C20 | 1.361745 |
| N6 | C17 | 1.148590 |
| C7 | C8 | 1.503982 |
| C7 | C10 | 1.507723 |
| C7 | C11 | 1.508259 |
| C7 | C9 | 1.516972 |
| C8 | C9 | 1.510389 |
| C8 | H29 | 1.084636 |
| C8 | C12 | 1.469455 |
| C9 | C13 | 1.474114 |
| C9 | H30 | 1.084914 |
| C10 | H33 | 1.088245 |
| C10 | H31 | 1.091772 |
| C10 | H32 | 1.091474 |
| C11 | H35 | 1.091830 |
| C11 | H34 | 1.089577 |
| C11 | H36 | 1.091529 |
| C12 | H37 | 1.083839 |
| C12 | C14 | 1.326502 |
| C15 | C17 | 1.465168 |
| C15 | H38 | 1.094678 |
| C15 | C16 | 1.510125 |
| C16 | C18 | 1.385066 |
| C16 | C19 | 1.390965 |
| C18 | H39 | 1.083644 |
| C18 | C20 | 1.390035 |
| C19 | H40 | 1.082854 |
| C19 | C21 | 1.384942 |
| C20 | C22 | 1.388822 |
| C21 | H41 | 1.082089 |
| C21 | C22 | 1.388097 |
| C22 | H42 | 1.082671 |
| C23 | C24 | 1.389476 |
| C23 | C25 | 1.385952 |
| C24 | C26 | 1.386977 |
| C24 | H43 | 1.083245 |
| C25 | H44 | 1.082982 |
| C25 | C27 | 1.388766 |
| C26 | H45 | 1.082623 |
| C26 | C28 | 1.389286 |
| C27 | C28 | 1.387859 |
| C27 | H46 | 1.082345 |
| C28 | H47 | 1.082231 |
Solvation input
| CPCM Dielectric | -0.03176983Eh |
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 | -2050.68675629 | Eh |
| Nuclear Repulsion | 2643.24096956 | Eh |
| Electronic Energy | -4693.92772585 | Eh |
| One Electron Energy | -8061.99347262 | Eh |
| Two Electron Energy | 3368.06574677 | Eh |
| Potential Energy | -4095.15091026 | Eh |
| Kinetic Energy | 2044.46415397 | Eh |
| Virial Ratio | 2.00304363 | |
| Dispersion correction | -0.022681402 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.92485 | -25.23635 | -0.31149 |
| y | 8.41567 | -8.14428 | 0.27138 |
| z | 6.20830 | -6.72382 | -0.51552 |
| μ [Debye] | 1.67919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68675629 | Eh |
| Final Single Point Energy | -2050.70943769 | |
| CPCM Dielectric | -0.03176983 | Eh |
| Nuclear Repulsion | 2643.24096956 | Eh |
| Dispersion correction | -0.022681402 | Eh |
Report data
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