GENERAL INFO
| Title: | Cypermethrin_beta_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421931 |
| 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 | 1.721770 |
| Cl2 | C14 | 1.722922 |
| O3 | C15 | 1.419344 |
| O3 | C13 | 1.344392 |
| O4 | C13 | 1.202967 |
| O5 | C20 | 1.364877 |
| O5 | C23 | 1.369904 |
| N6 | C17 | 1.148567 |
| C7 | C9 | 1.517571 |
| C7 | C10 | 1.508613 |
| C7 | C8 | 1.500595 |
| C7 | C11 | 1.509484 |
| C8 | H29 | 1.084230 |
| C8 | C9 | 1.517059 |
| C8 | C12 | 1.468151 |
| C9 | H30 | 1.084229 |
| C9 | C13 | 1.473021 |
| C10 | H33 | 1.087335 |
| C10 | H32 | 1.091233 |
| C10 | H31 | 1.091509 |
| C11 | H34 | 1.091290 |
| C11 | H35 | 1.089091 |
| C11 | H36 | 1.091687 |
| C12 | C14 | 1.326620 |
| C12 | H37 | 1.083485 |
| C15 | C16 | 1.512765 |
| C15 | H38 | 1.095432 |
| C15 | C17 | 1.464711 |
| C16 | C19 | 1.387730 |
| C16 | C18 | 1.387697 |
| C18 | H39 | 1.083556 |
| C18 | C20 | 1.388070 |
| C19 | H40 | 1.082764 |
| C19 | C21 | 1.386857 |
| C20 | C22 | 1.387918 |
| C21 | H41 | 1.081975 |
| C21 | C22 | 1.386138 |
| C22 | H42 | 1.082673 |
| C23 | C24 | 1.390089 |
| C23 | C25 | 1.387269 |
| C24 | H43 | 1.083017 |
| C24 | C26 | 1.386821 |
| C25 | H44 | 1.083057 |
| C25 | C27 | 1.388119 |
| C26 | H45 | 1.081606 |
| C26 | C28 | 1.388604 |
| C27 | C28 | 1.388030 |
| C27 | H46 | 1.082455 |
| C28 | H47 | 1.082041 |
Solvation input
| CPCM Dielectric | -0.03134802Eh |
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 | -2050.68668665 | Eh |
| Nuclear Repulsion | 2865.72929697 | Eh |
| Electronic Energy | -4916.41598362 | Eh |
| One Electron Energy | -8506.62233937 | Eh |
| Two Electron Energy | 3590.20635575 | Eh |
| Potential Energy | -4095.15448802 | Eh |
| Kinetic Energy | 2044.46780137 | Eh |
| Virial Ratio | 2.00304181 | |
| Dispersion correction | -0.026814427 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.23978 | -12.13611 | -0.89633 |
| y | -11.76615 | 10.80393 | -0.96222 |
| z | -5.71960 | 6.16238 | 0.44278 |
| μ [Debye] | 3.52691 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68668665 | Eh |
| Final Single Point Energy | -2050.71350108 | |
| CPCM Dielectric | -0.03134802 | Eh |
| Nuclear Repulsion | 2865.72929697 | Eh |
| Dispersion correction | -0.026814427 | Eh |
Report data
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