GENERAL INFO
| Title: | Cypermethrin_theta_CONF91_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457794 |
| 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 | 1.721508 |
| Cl2 | C14 | 1.723336 |
| O3 | C15 | 1.420419 |
| O3 | C13 | 1.344490 |
| O4 | C13 | 1.202943 |
| O5 | C20 | 1.362796 |
| O5 | C23 | 1.369196 |
| N6 | C17 | 1.148341 |
| C7 | C10 | 1.508509 |
| C7 | C11 | 1.509183 |
| C7 | C8 | 1.502820 |
| C7 | C9 | 1.518297 |
| C8 | C12 | 1.468357 |
| C8 | H29 | 1.084263 |
| C8 | C9 | 1.513614 |
| C9 | H30 | 1.084356 |
| C9 | C13 | 1.472421 |
| C10 | H33 | 1.091871 |
| C10 | H32 | 1.087841 |
| C10 | H31 | 1.091322 |
| C11 | H35 | 1.091342 |
| C11 | H34 | 1.091710 |
| C11 | H36 | 1.089128 |
| C12 | C14 | 1.327082 |
| C12 | H37 | 1.083658 |
| C15 | H38 | 1.095026 |
| C15 | C17 | 1.464659 |
| C15 | C16 | 1.512447 |
| C16 | C18 | 1.389224 |
| C16 | C19 | 1.386556 |
| C18 | C20 | 1.386550 |
| C18 | H39 | 1.083835 |
| C19 | H40 | 1.082597 |
| C19 | C21 | 1.388145 |
| C20 | C22 | 1.391231 |
| C21 | C22 | 1.385378 |
| C21 | H41 | 1.081920 |
| C22 | H42 | 1.082605 |
| C23 | C24 | 1.389668 |
| C23 | C25 | 1.388012 |
| C24 | C26 | 1.387679 |
| C24 | H43 | 1.083445 |
| C25 | H44 | 1.083158 |
| C25 | C27 | 1.387755 |
| C26 | C28 | 1.389273 |
| C26 | H45 | 1.082558 |
| C27 | C28 | 1.388109 |
| C27 | H46 | 1.082882 |
| C28 | H47 | 1.082211 |
Solvation input
| CPCM Dielectric | -0.03157096Eh |
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 | -2050.68683561 | Eh |
| Nuclear Repulsion | 2686.77442393 | Eh |
| Electronic Energy | -4737.46125955 | Eh |
| One Electron Energy | -8148.92057227 | Eh |
| Two Electron Energy | 3411.45931273 | Eh |
| Potential Energy | -4095.14350620 | Eh |
| Kinetic Energy | 2044.45667059 | Eh |
| Virial Ratio | 2.00304735 | |
| Dispersion correction | -0.023669616 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.28451 | -0.49911 | 0.78540 |
| y | 42.64831 | -41.45035 | 1.19796 |
| z | 8.92720 | -7.75278 | 1.17442 |
| μ [Debye] | 4.70831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683561 | Eh |
| Final Single Point Energy | -2050.71050523 | |
| CPCM Dielectric | -0.03157096 | Eh |
| Nuclear Repulsion | 2686.77442393 | Eh |
| Dispersion correction | -0.023669616 | Eh |
Report data
This HTML file
