GENERAL INFO
| Title: | Cypermethrin_theta_CONF166_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421495 |
| 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 | 1.721779 |
| Cl2 | C14 | 1.722203 |
| O3 | C15 | 1.423882 |
| O3 | C13 | 1.339785 |
| O4 | C13 | 1.205171 |
| O5 | C23 | 1.368841 |
| O5 | C20 | 1.362235 |
| N6 | C17 | 1.148367 |
| C7 | C9 | 1.515304 |
| C7 | C11 | 1.510751 |
| C7 | C8 | 1.497288 |
| C7 | C10 | 1.509822 |
| C8 | C12 | 1.467962 |
| C8 | H29 | 1.083563 |
| C8 | C9 | 1.525662 |
| C9 | H30 | 1.084011 |
| C9 | C13 | 1.473604 |
| C10 | H31 | 1.091530 |
| C10 | H33 | 1.087861 |
| C10 | H32 | 1.092300 |
| C11 | H34 | 1.091650 |
| C11 | H35 | 1.091464 |
| C11 | H36 | 1.089869 |
| C12 | C14 | 1.327465 |
| C12 | H37 | 1.083338 |
| C15 | C16 | 1.509164 |
| C15 | C17 | 1.464545 |
| C15 | H38 | 1.094184 |
| C16 | C18 | 1.385871 |
| C16 | C19 | 1.390421 |
| C18 | H39 | 1.082859 |
| C18 | C20 | 1.389671 |
| C19 | H40 | 1.083251 |
| C19 | C21 | 1.385478 |
| C20 | C22 | 1.387118 |
| C21 | H41 | 1.081829 |
| C21 | C22 | 1.387043 |
| C22 | H42 | 1.082766 |
| C23 | C24 | 1.389145 |
| C23 | C25 | 1.386997 |
| C24 | C26 | 1.387466 |
| C24 | H43 | 1.082457 |
| C25 | H44 | 1.082208 |
| C25 | C27 | 1.387179 |
| C26 | H45 | 1.081808 |
| C26 | C28 | 1.387714 |
| C27 | C28 | 1.387094 |
| C27 | H46 | 1.081936 |
| C28 | H47 | 1.081864 |
Solvation input
| CPCM Dielectric | -0.03097607Eh |
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 | -2050.68340523 | Eh |
| Nuclear Repulsion | 2802.79289713 | Eh |
| Electronic Energy | -4853.47630236 | Eh |
| One Electron Energy | -8380.88862046 | Eh |
| Two Electron Energy | 3527.41231810 | Eh |
| Potential Energy | -4095.16519604 | Eh |
| Kinetic Energy | 2044.48179081 | Eh |
| Virial Ratio | 2.00303334 | |
| Dispersion correction | -0.025452563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.64769 | 5.10275 | 1.45506 |
| y | -1.92277 | 1.17131 | -0.75146 |
| z | 27.50250 | -26.65056 | 0.85194 |
| μ [Debye] | 4.69214 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68340523 | Eh |
| Final Single Point Energy | -2050.70885779 | |
| CPCM Dielectric | -0.03097607 | Eh |
| Nuclear Repulsion | 2802.79289713 | Eh |
| Dispersion correction | -0.025452563 | Eh |
Report data
This HTML file
