GENERAL INFO
| Title: | Cypermethrin_zeta_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458090 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721327 |
| Cl2 | C14 | 1.722636 |
| O3 | C15 | 1.416227 |
| O3 | C13 | 1.340388 |
| O4 | C13 | 1.203794 |
| O5 | C20 | 1.362042 |
| O5 | C23 | 1.367945 |
| N6 | C17 | 1.148553 |
| C7 | C8 | 1.498544 |
| C7 | C11 | 1.510036 |
| C7 | C9 | 1.516736 |
| C7 | C10 | 1.509716 |
| C8 | H29 | 1.083034 |
| C8 | C12 | 1.467358 |
| C8 | C9 | 1.522592 |
| C9 | H30 | 1.084227 |
| C9 | C13 | 1.473154 |
| C10 | H31 | 1.091832 |
| C10 | H33 | 1.087299 |
| C10 | H32 | 1.091488 |
| C11 | H35 | 1.089399 |
| C11 | H34 | 1.091298 |
| C11 | H36 | 1.091569 |
| C12 | C14 | 1.327233 |
| C12 | H37 | 1.083337 |
| C15 | H38 | 1.095197 |
| C15 | C17 | 1.465229 |
| C15 | C16 | 1.512983 |
| C16 | C18 | 1.389652 |
| C16 | C19 | 1.386705 |
| C18 | C20 | 1.388067 |
| C18 | H39 | 1.083108 |
| C19 | H40 | 1.082656 |
| C19 | C21 | 1.387203 |
| C20 | C22 | 1.389841 |
| C21 | H41 | 1.081904 |
| C21 | C22 | 1.384681 |
| C22 | H42 | 1.082545 |
| C23 | C24 | 1.388715 |
| C23 | C25 | 1.389684 |
| C24 | H43 | 1.083168 |
| C24 | C26 | 1.385983 |
| C25 | C27 | 1.388413 |
| C25 | H44 | 1.082659 |
| C26 | H45 | 1.082457 |
| C26 | C28 | 1.388159 |
| C27 | H46 | 1.082620 |
| C27 | C28 | 1.387993 |
| C28 | H47 | 1.082097 |
Solvation input
| CPCM Dielectric | -0.03172729Eh |
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 | -2050.68317780 | Eh |
| Nuclear Repulsion | 2912.25752789 | Eh |
| Electronic Energy | -4962.94070569 | Eh |
| One Electron Energy | -8600.07498406 | Eh |
| Two Electron Energy | 3637.13427837 | Eh |
| Potential Energy | -4095.15710746 | Eh |
| Kinetic Energy | 2044.47392966 | Eh |
| Virial Ratio | 2.00303709 | |
| Dispersion correction | -0.027373105 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.81114 | -12.99552 | -0.18438 |
| y | 11.51974 | -10.42106 | 1.09868 |
| z | -3.50685 | 4.20205 | 0.69520 |
| μ [Debye] | 3.33780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6831778 | Eh |
| Final Single Point Energy | -2050.7105509 | |
| CPCM Dielectric | -0.03172729 | Eh |
| Nuclear Repulsion | 2912.25752789 | Eh |
| Dispersion correction | -0.027373105 | Eh |
Report data
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