GENERAL INFO
| Title: | Cypermethrin_beta_CONF51_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421874 |
| 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 | 1.719662 |
| Cl2 | C14 | 1.722172 |
| O3 | C15 | 1.414430 |
| O3 | C13 | 1.336689 |
| O4 | C13 | 1.205049 |
| O5 | C23 | 1.371955 |
| O5 | C20 | 1.363628 |
| N6 | C17 | 1.148780 |
| C7 | C10 | 1.509820 |
| C7 | C11 | 1.509773 |
| C7 | C8 | 1.494766 |
| C7 | C9 | 1.519724 |
| C8 | C9 | 1.522852 |
| C8 | C12 | 1.470273 |
| C8 | H29 | 1.084172 |
| C9 | H30 | 1.083875 |
| C9 | C13 | 1.473929 |
| C10 | H33 | 1.091746 |
| C10 | H31 | 1.087551 |
| C10 | H32 | 1.091666 |
| C11 | H36 | 1.089645 |
| C11 | H35 | 1.091225 |
| C11 | H34 | 1.091615 |
| C12 | H37 | 1.083359 |
| C12 | C14 | 1.327140 |
| C15 | C17 | 1.470349 |
| C15 | C16 | 1.510739 |
| C15 | H38 | 1.094680 |
| C16 | C19 | 1.386947 |
| C16 | C18 | 1.388709 |
| C18 | C20 | 1.387119 |
| C18 | H39 | 1.082559 |
| C19 | C21 | 1.388363 |
| C19 | H40 | 1.082597 |
| C20 | C22 | 1.389064 |
| C21 | H41 | 1.081905 |
| C21 | C22 | 1.385645 |
| C22 | H42 | 1.082901 |
| C23 | C25 | 1.390505 |
| C23 | C24 | 1.386464 |
| C24 | C26 | 1.388148 |
| C24 | H43 | 1.082714 |
| C25 | H44 | 1.082949 |
| C25 | C27 | 1.387309 |
| C26 | C28 | 1.387391 |
| C26 | H45 | 1.082322 |
| C27 | H46 | 1.082663 |
| C27 | C28 | 1.388808 |
| C28 | H47 | 1.081982 |
Solvation input
| CPCM Dielectric | -0.03480524Eh |
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 | -2050.68279110 | Eh |
| Nuclear Repulsion | 2945.12558114 | Eh |
| Electronic Energy | -4995.80837224 | Eh |
| One Electron Energy | -8665.13263111 | Eh |
| Two Electron Energy | 3669.32425887 | Eh |
| Potential Energy | -4095.15226084 | Eh |
| Kinetic Energy | 2044.46946974 | Eh |
| Virial Ratio | 2.00303909 | |
| Dispersion correction | -0.029793581 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.32101 | -9.05742 | -0.73641 |
| y | -3.64915 | 3.86258 | 0.21343 |
| z | 28.27474 | -24.91390 | 3.36084 |
| μ [Debye] | 8.76205 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6827911 | Eh |
| Final Single Point Energy | -2050.71258468 | |
| CPCM Dielectric | -0.03480524 | Eh |
| Nuclear Repulsion | 2945.12558114 | Eh |
| Dispersion correction | -0.029793581 | Eh |
Report data
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