GENERAL INFO
| Title: | Cypermethrin_beta_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457307 |
| 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 | 1.720472 |
| Cl2 | C14 | 1.722209 |
| O3 | C15 | 1.414895 |
| O3 | C13 | 1.337495 |
| O4 | C13 | 1.204896 |
| O5 | C23 | 1.371270 |
| O5 | C20 | 1.363285 |
| N6 | C17 | 1.148820 |
| C7 | C10 | 1.509792 |
| C7 | C11 | 1.509831 |
| C7 | C8 | 1.495848 |
| C7 | C9 | 1.519236 |
| C8 | C9 | 1.522746 |
| C8 | C12 | 1.468984 |
| C8 | H29 | 1.083703 |
| C9 | H30 | 1.083907 |
| C9 | C13 | 1.474111 |
| C10 | H32 | 1.091707 |
| C10 | H33 | 1.087620 |
| C10 | H31 | 1.091591 |
| C11 | H36 | 1.089668 |
| C11 | H35 | 1.091350 |
| C11 | H34 | 1.091650 |
| C12 | H37 | 1.083383 |
| C12 | C14 | 1.327290 |
| C15 | C17 | 1.469246 |
| C15 | C16 | 1.510075 |
| C15 | H38 | 1.094508 |
| C16 | C19 | 1.386837 |
| C16 | C18 | 1.389091 |
| C18 | C20 | 1.387180 |
| C18 | H39 | 1.083016 |
| C19 | C21 | 1.388039 |
| C19 | H40 | 1.082534 |
| C20 | C22 | 1.389254 |
| C21 | H41 | 1.081876 |
| C21 | C22 | 1.385137 |
| C22 | H42 | 1.082732 |
| C23 | C25 | 1.390405 |
| C23 | C24 | 1.386791 |
| C24 | C26 | 1.387887 |
| C24 | H43 | 1.082762 |
| C25 | H44 | 1.082875 |
| C25 | C27 | 1.387409 |
| C26 | C28 | 1.387398 |
| C26 | H45 | 1.082337 |
| C27 | H46 | 1.082625 |
| C27 | C28 | 1.388639 |
| C28 | H47 | 1.081953 |
Solvation input
| CPCM Dielectric | -0.03458126Eh |
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 | -2050.68311493 | Eh |
| Nuclear Repulsion | 2937.76385929 | Eh |
| Electronic Energy | -4988.44697422 | Eh |
| One Electron Energy | -8650.40000020 | Eh |
| Two Electron Energy | 3661.95302598 | Eh |
| Potential Energy | -4095.15542913 | Eh |
| Kinetic Energy | 2044.47231419 | Eh |
| Virial Ratio | 2.00303785 | |
| Dispersion correction | -0.029470717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.49777 | -9.20743 | -0.70966 |
| y | -3.38749 | 3.59310 | 0.20561 |
| z | 28.04115 | -24.73588 | 3.30527 |
| μ [Debye] | 8.60868 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68311493 | Eh |
| Final Single Point Energy | -2050.71258565 | |
| CPCM Dielectric | -0.03458126 | Eh |
| Nuclear Repulsion | 2937.76385929 | Eh |
| Dispersion correction | -0.029470717 | Eh |
Report data
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