GENERAL INFO
| Title: | Cypermethrin_beta_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457158 |
| 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 | 1.720516 |
| Cl2 | C14 | 1.723301 |
| O3 | C15 | 1.413481 |
| O3 | C13 | 1.347023 |
| O4 | C13 | 1.202675 |
| O5 | C20 | 1.358705 |
| O5 | C23 | 1.374610 |
| N6 | C17 | 1.148157 |
| C7 | C9 | 1.516914 |
| C7 | C10 | 1.508634 |
| C7 | C8 | 1.499639 |
| C7 | C11 | 1.509682 |
| C8 | C9 | 1.519571 |
| C8 | H29 | 1.084184 |
| C8 | C12 | 1.467410 |
| C9 | H30 | 1.083982 |
| C9 | C13 | 1.472277 |
| C10 | H32 | 1.091550 |
| C10 | H33 | 1.087611 |
| C10 | H31 | 1.091754 |
| C11 | H36 | 1.091273 |
| C11 | H34 | 1.089103 |
| C11 | H35 | 1.091642 |
| C12 | H37 | 1.083516 |
| C12 | C14 | 1.327103 |
| C15 | H38 | 1.096031 |
| C15 | C16 | 1.517497 |
| C15 | C17 | 1.465361 |
| C16 | C19 | 1.387725 |
| C16 | C18 | 1.387661 |
| C18 | C20 | 1.390177 |
| C18 | H39 | 1.081514 |
| C19 | C21 | 1.387010 |
| C19 | H40 | 1.083502 |
| C20 | C22 | 1.390473 |
| C21 | H41 | 1.082175 |
| C21 | C22 | 1.384200 |
| C22 | H42 | 1.082750 |
| C23 | C24 | 1.387508 |
| C23 | C25 | 1.385838 |
| C24 | H43 | 1.083261 |
| C24 | C26 | 1.387681 |
| C25 | H44 | 1.082908 |
| C25 | C27 | 1.388156 |
| C26 | C28 | 1.389002 |
| C26 | H45 | 1.082387 |
| C27 | H46 | 1.081928 |
| C27 | C28 | 1.387873 |
| C28 | H47 | 1.082005 |
Solvation input
| CPCM Dielectric | -0.03081255Eh |
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 | -2050.68584534 | Eh |
| Nuclear Repulsion | 2896.25203294 | Eh |
| Electronic Energy | -4946.93787828 | Eh |
| One Electron Energy | -8567.76784502 | Eh |
| Two Electron Energy | 3620.82996674 | Eh |
| Potential Energy | -4095.14828463 | Eh |
| Kinetic Energy | 2044.46243929 | Eh |
| Virial Ratio | 2.00304403 | |
| Dispersion correction | -0.027551901 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.16784 | -11.29704 | -1.12920 |
| y | -13.66407 | 12.90187 | -0.76220 |
| z | -7.63229 | 7.72293 | 0.09064 |
| μ [Debye] | 3.47052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68584534 | Eh |
| Final Single Point Energy | -2050.71339724 | |
| CPCM Dielectric | -0.03081255 | Eh |
| Nuclear Repulsion | 2896.25203294 | Eh |
| Dispersion correction | -0.027551901 | Eh |
Report data
This HTML file
