GENERAL INFO
| Title: | Cypermethrin_beta_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457237 |
| 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 | 1.720685 |
| Cl2 | C14 | 1.723372 |
| O3 | C15 | 1.420987 |
| O3 | C13 | 1.343613 |
| O4 | C13 | 1.203327 |
| O5 | C20 | 1.362042 |
| O5 | C23 | 1.369853 |
| N6 | C17 | 1.148288 |
| C7 | C9 | 1.517125 |
| C7 | C10 | 1.508570 |
| C7 | C8 | 1.499956 |
| C7 | C11 | 1.509953 |
| C8 | C9 | 1.519067 |
| C8 | H29 | 1.084017 |
| C8 | C12 | 1.466972 |
| C9 | H30 | 1.084004 |
| C9 | C13 | 1.473659 |
| C10 | H33 | 1.087648 |
| C10 | H32 | 1.091556 |
| C10 | H31 | 1.091667 |
| C11 | H35 | 1.091184 |
| C11 | H36 | 1.089175 |
| C11 | H34 | 1.091541 |
| C12 | H37 | 1.083230 |
| C12 | C14 | 1.326930 |
| C15 | C16 | 1.511659 |
| C15 | H38 | 1.095108 |
| C15 | C17 | 1.464334 |
| C16 | C19 | 1.386010 |
| C16 | C18 | 1.388951 |
| C18 | H39 | 1.083462 |
| C18 | C20 | 1.387570 |
| C19 | H40 | 1.082576 |
| C19 | C21 | 1.387580 |
| C20 | C22 | 1.390034 |
| C21 | H41 | 1.081956 |
| C21 | C22 | 1.384730 |
| C22 | H42 | 1.082727 |
| C23 | C25 | 1.386966 |
| C23 | C24 | 1.389900 |
| C24 | C26 | 1.386643 |
| C24 | H43 | 1.083015 |
| C25 | H44 | 1.082703 |
| C25 | C27 | 1.387751 |
| C26 | H45 | 1.081220 |
| C26 | C28 | 1.388205 |
| C27 | H46 | 1.082154 |
| C27 | C28 | 1.387348 |
| C28 | H47 | 1.081989 |
Solvation input
| CPCM Dielectric | -0.03140730Eh |
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 | -2050.68627147 | Eh |
| Nuclear Repulsion | 2868.71181167 | Eh |
| Electronic Energy | -4919.39808314 | Eh |
| One Electron Energy | -8512.53768618 | Eh |
| Two Electron Energy | 3593.13960304 | Eh |
| Potential Energy | -4095.16777507 | Eh |
| Kinetic Energy | 2044.48150360 | Eh |
| Virial Ratio | 2.00303489 | |
| Dispersion correction | -0.026672567 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.76723 | -10.73960 | -0.97238 |
| y | -12.52101 | 11.46537 | -1.05564 |
| z | -8.72975 | 9.04944 | 0.31969 |
| μ [Debye] | 3.73747 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68627147 | Eh |
| Final Single Point Energy | -2050.71294403 | |
| CPCM Dielectric | -0.0314073 | Eh |
| Nuclear Repulsion | 2868.71181167 | Eh |
| Dispersion correction | -0.026672567 | Eh |
Report data
This HTML file
