GENERAL INFO
| Title: | Cypermethrin_beta_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421993 |
| 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 | 1.719560 |
| Cl2 | C14 | 1.720935 |
| O3 | C15 | 1.417707 |
| O3 | C13 | 1.346902 |
| O4 | C13 | 1.203510 |
| O5 | C20 | 1.362032 |
| O5 | C23 | 1.368790 |
| N6 | C17 | 1.148754 |
| C7 | C9 | 1.514445 |
| C7 | C11 | 1.510215 |
| C7 | C10 | 1.508836 |
| C7 | C8 | 1.491440 |
| C8 | C9 | 1.529645 |
| C8 | H29 | 1.085479 |
| C8 | C12 | 1.472138 |
| C9 | C13 | 1.470245 |
| C9 | H30 | 1.083499 |
| C10 | H31 | 1.091190 |
| C10 | H33 | 1.091334 |
| C10 | H32 | 1.086764 |
| C11 | H35 | 1.091225 |
| C11 | H36 | 1.090012 |
| C11 | H34 | 1.091506 |
| C12 | H37 | 1.083524 |
| C12 | C14 | 1.327025 |
| C15 | H38 | 1.095063 |
| C15 | C17 | 1.464606 |
| C15 | C16 | 1.513973 |
| C16 | C19 | 1.389640 |
| C16 | C18 | 1.386286 |
| C18 | C20 | 1.389580 |
| C18 | H39 | 1.083561 |
| C19 | H40 | 1.082394 |
| C19 | C21 | 1.386123 |
| C20 | C22 | 1.388062 |
| C21 | C22 | 1.385979 |
| C21 | H41 | 1.081934 |
| C22 | H42 | 1.082740 |
| C23 | C25 | 1.389885 |
| C23 | C24 | 1.387818 |
| C24 | C26 | 1.387202 |
| C24 | H43 | 1.082971 |
| C25 | C27 | 1.387538 |
| C25 | H44 | 1.082857 |
| C26 | C28 | 1.388092 |
| C26 | H45 | 1.082420 |
| C27 | C28 | 1.388409 |
| C27 | H46 | 1.082434 |
| C28 | H47 | 1.082061 |
Solvation input
| CPCM Dielectric | -0.03092523Eh |
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 | -2050.68392727 | Eh |
| Nuclear Repulsion | 2769.71086878 | Eh |
| Electronic Energy | -4820.39479605 | Eh |
| One Electron Energy | -8315.06532412 | Eh |
| Two Electron Energy | 3494.67052807 | Eh |
| Potential Energy | -4095.15650816 | Eh |
| Kinetic Energy | 2044.47258090 | Eh |
| Virial Ratio | 2.00303812 | |
| Dispersion correction | -0.024841783 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.21368 | -8.27449 | -1.06081 |
| y | -1.29388 | 0.26637 | -1.02751 |
| z | 26.39787 | -25.80636 | 0.59151 |
| μ [Debye] | 4.04376 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68392727 | Eh |
| Final Single Point Energy | -2050.70876905 | |
| CPCM Dielectric | -0.03092523 | Eh |
| Nuclear Repulsion | 2769.71086878 | Eh |
| Dispersion correction | -0.024841783 | Eh |
Report data
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