GENERAL INFO
| Title: | Cypermethrin_beta_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421907 |
| 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 | 1.721929 |
| Cl2 | C14 | 1.722677 |
| O3 | C13 | 1.339149 |
| O3 | C15 | 1.425149 |
| O4 | C13 | 1.204062 |
| O5 | C20 | 1.362323 |
| O5 | C23 | 1.370391 |
| N6 | C17 | 1.148299 |
| C7 | C10 | 1.509175 |
| C7 | C9 | 1.515352 |
| C7 | C11 | 1.509287 |
| C7 | C8 | 1.505775 |
| C8 | C9 | 1.512316 |
| C8 | C12 | 1.468520 |
| C8 | H29 | 1.083194 |
| C9 | H30 | 1.084783 |
| C9 | C13 | 1.476370 |
| C10 | H31 | 1.092005 |
| C10 | H33 | 1.088189 |
| C10 | H32 | 1.091734 |
| C11 | H35 | 1.091655 |
| C11 | H34 | 1.091836 |
| C11 | H36 | 1.089404 |
| C12 | H37 | 1.083800 |
| C12 | C14 | 1.327088 |
| C15 | C16 | 1.508795 |
| C15 | C17 | 1.464411 |
| C15 | H38 | 1.094300 |
| C16 | C19 | 1.387289 |
| C16 | C18 | 1.391015 |
| C18 | C20 | 1.387089 |
| C18 | H39 | 1.084285 |
| C19 | C21 | 1.388091 |
| C19 | H40 | 1.082215 |
| C20 | C22 | 1.390394 |
| C21 | H41 | 1.082023 |
| C21 | C22 | 1.384314 |
| C22 | H42 | 1.082777 |
| C23 | C24 | 1.390210 |
| C23 | C25 | 1.387419 |
| C24 | H43 | 1.083365 |
| C24 | C26 | 1.387149 |
| C25 | H44 | 1.083236 |
| C25 | C27 | 1.387923 |
| C26 | H45 | 1.082702 |
| C26 | C28 | 1.389082 |
| C27 | C28 | 1.388164 |
| C27 | H46 | 1.082718 |
| C28 | H47 | 1.082098 |
Solvation input
| CPCM Dielectric | -0.03166572Eh |
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 | -2050.68449538 | Eh |
| Nuclear Repulsion | 2782.98007056 | Eh |
| Electronic Energy | -4833.66456594 | Eh |
| One Electron Energy | -8341.26398669 | Eh |
| Two Electron Energy | 3507.59942075 | Eh |
| Potential Energy | -4095.14286358 | Eh |
| Kinetic Energy | 2044.45836820 | Eh |
| Virial Ratio | 2.00304537 | |
| Dispersion correction | -0.025292114 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.09421 | -17.81871 | 0.27550 |
| y | 13.92871 | -14.25728 | -0.32857 |
| z | 23.78650 | -21.97005 | 1.81645 |
| μ [Debye] | 4.74395 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68449538 | Eh |
| Final Single Point Energy | -2050.70978749 | |
| CPCM Dielectric | -0.03166572 | Eh |
| Nuclear Repulsion | 2782.98007056 | Eh |
| Dispersion correction | -0.025292114 | Eh |
Report data
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