GENERAL INFO
| Title: | Cypermethrin_zeta_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421077 |
| 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 | 1.719894 |
| Cl2 | C14 | 1.724388 |
| O3 | C13 | 1.339954 |
| O3 | C15 | 1.416223 |
| O4 | C13 | 1.204323 |
| O5 | C20 | 1.361761 |
| O5 | C23 | 1.369831 |
| N6 | C17 | 1.148423 |
| C7 | C10 | 1.510962 |
| C7 | C8 | 1.498142 |
| C7 | C11 | 1.510928 |
| C7 | C9 | 1.516664 |
| C8 | C12 | 1.468305 |
| C8 | H29 | 1.083609 |
| C8 | C9 | 1.525861 |
| C9 | C13 | 1.472389 |
| C9 | H30 | 1.084027 |
| C10 | H31 | 1.091664 |
| C10 | H33 | 1.086890 |
| C10 | H32 | 1.091735 |
| C11 | H35 | 1.089460 |
| C11 | H36 | 1.091643 |
| C11 | H34 | 1.091384 |
| C12 | H37 | 1.083415 |
| C12 | C14 | 1.327510 |
| C15 | C17 | 1.465723 |
| C15 | H38 | 1.095042 |
| C15 | C16 | 1.511485 |
| C16 | C18 | 1.389689 |
| C16 | C19 | 1.386624 |
| C18 | C20 | 1.388112 |
| C18 | H39 | 1.083036 |
| C19 | H40 | 1.082655 |
| C19 | C21 | 1.387813 |
| C20 | C22 | 1.390481 |
| C21 | H41 | 1.081936 |
| C21 | C22 | 1.384394 |
| C22 | H42 | 1.082727 |
| C23 | C24 | 1.387182 |
| C23 | C25 | 1.389879 |
| C24 | C26 | 1.387936 |
| C24 | H43 | 1.082800 |
| C25 | C27 | 1.387434 |
| C25 | H44 | 1.083013 |
| C26 | H45 | 1.082391 |
| C26 | C28 | 1.387743 |
| C27 | H46 | 1.082446 |
| C27 | C28 | 1.388823 |
| C28 | H47 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03166483Eh |
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 | -2050.68348291 | Eh |
| Nuclear Repulsion | 2894.54258559 | Eh |
| Electronic Energy | -4945.22606850 | Eh |
| One Electron Energy | -8564.54222830 | Eh |
| Two Electron Energy | 3619.31615980 | Eh |
| Potential Energy | -4095.15271408 | Eh |
| Kinetic Energy | 2044.46923117 | Eh |
| Virial Ratio | 2.00303954 | |
| Dispersion correction | -0.026865509 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.57837 | -12.87199 | -0.29362 |
| y | 10.92939 | -9.87157 | 1.05782 |
| z | -10.13199 | 10.48673 | 0.35474 |
| μ [Debye] | 2.93249 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68348291 | Eh |
| Final Single Point Energy | -2050.71034842 | |
| CPCM Dielectric | -0.03166483 | Eh |
| Nuclear Repulsion | 2894.54258559 | Eh |
| Dispersion correction | -0.026865509 | Eh |
Report data
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