GENERAL INFO
| Title: | Cypermethrin_zeta_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458180 |
| 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 | 1.721486 |
| Cl2 | C14 | 1.723069 |
| O3 | C15 | 1.418553 |
| O3 | C13 | 1.344927 |
| O4 | C13 | 1.202643 |
| O5 | C23 | 1.368484 |
| O5 | C20 | 1.363809 |
| N6 | C17 | 1.148243 |
| C7 | C11 | 1.509476 |
| C7 | C8 | 1.504501 |
| C7 | C10 | 1.509152 |
| C7 | C9 | 1.519076 |
| C8 | C12 | 1.467948 |
| C8 | H29 | 1.084024 |
| C8 | C9 | 1.510629 |
| C9 | H30 | 1.084651 |
| C9 | C13 | 1.473293 |
| C10 | H31 | 1.088240 |
| C10 | H33 | 1.091519 |
| C10 | H32 | 1.091835 |
| C11 | H36 | 1.089212 |
| C11 | H34 | 1.091635 |
| C11 | H35 | 1.091335 |
| C12 | C14 | 1.326812 |
| C12 | H37 | 1.083745 |
| C15 | C16 | 1.513387 |
| C15 | H38 | 1.095481 |
| C15 | C17 | 1.464724 |
| C16 | C19 | 1.386324 |
| C16 | C18 | 1.388257 |
| C18 | H39 | 1.083426 |
| C18 | C20 | 1.385732 |
| C19 | H40 | 1.082781 |
| C19 | C21 | 1.387979 |
| C20 | C22 | 1.390527 |
| C21 | C22 | 1.385654 |
| C21 | H41 | 1.081953 |
| C22 | H42 | 1.082704 |
| C23 | C25 | 1.387804 |
| C23 | C24 | 1.390194 |
| C24 | C26 | 1.387637 |
| C24 | H43 | 1.083256 |
| C25 | H44 | 1.082974 |
| C25 | C27 | 1.387196 |
| C26 | C28 | 1.388366 |
| C26 | H45 | 1.082427 |
| C27 | H46 | 1.082452 |
| C27 | C28 | 1.388145 |
| C28 | H47 | 1.082010 |
Solvation input
| CPCM Dielectric | -0.03197340Eh |
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 | -2050.68579952 | Eh |
| Nuclear Repulsion | 2749.77467877 | Eh |
| Electronic Energy | -4800.46047830 | Eh |
| One Electron Energy | -8274.60091960 | Eh |
| Two Electron Energy | 3474.14044131 | Eh |
| Potential Energy | -4095.15392545 | Eh |
| Kinetic Energy | 2044.46812593 | Eh |
| Virial Ratio | 2.00304122 | |
| Dispersion correction | -0.025463225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.00945 | -4.07279 | -1.06333 |
| y | -38.85681 | 37.55854 | -1.29828 |
| z | -0.26302 | 1.04831 | 0.78529 |
| μ [Debye] | 4.70945 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68579952 | Eh |
| Final Single Point Energy | -2050.71126275 | |
| CPCM Dielectric | -0.0319734 | Eh |
| Nuclear Repulsion | 2749.77467877 | Eh |
| Dispersion correction | -0.025463225 | Eh |
Report data
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