GENERAL INFO
| Title: | Cypermethrin_beta_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457261 |
| 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 | 1.720624 |
| Cl2 | C14 | 1.721381 |
| O3 | C13 | 1.347621 |
| O3 | C15 | 1.413242 |
| O4 | C13 | 1.202573 |
| O5 | C20 | 1.365766 |
| O5 | C23 | 1.370188 |
| N6 | C17 | 1.148169 |
| C7 | C9 | 1.517742 |
| C7 | C10 | 1.507459 |
| C7 | C8 | 1.500425 |
| C7 | C11 | 1.509266 |
| C8 | C9 | 1.514513 |
| C8 | C12 | 1.471814 |
| C8 | H29 | 1.085046 |
| C9 | C13 | 1.471956 |
| C9 | H30 | 1.084368 |
| C10 | H33 | 1.087351 |
| C10 | H32 | 1.091210 |
| C10 | H31 | 1.091599 |
| C11 | H35 | 1.091386 |
| C11 | H36 | 1.089673 |
| C11 | H34 | 1.091703 |
| C12 | C14 | 1.326078 |
| C12 | H37 | 1.083774 |
| C15 | C16 | 1.517146 |
| C15 | C17 | 1.465013 |
| C15 | H38 | 1.096188 |
| C16 | C19 | 1.390857 |
| C16 | C18 | 1.384628 |
| C18 | H39 | 1.082759 |
| C18 | C20 | 1.390059 |
| C19 | H40 | 1.083401 |
| C19 | C21 | 1.384698 |
| C20 | C22 | 1.384575 |
| C21 | C22 | 1.388072 |
| C21 | H41 | 1.081909 |
| C22 | H42 | 1.082460 |
| C23 | C24 | 1.390567 |
| C23 | C25 | 1.387803 |
| C24 | H43 | 1.082910 |
| C24 | C26 | 1.387453 |
| C25 | C27 | 1.387821 |
| C25 | H44 | 1.082935 |
| C26 | C28 | 1.388315 |
| C26 | H45 | 1.082357 |
| C27 | H46 | 1.082464 |
| C27 | C28 | 1.387813 |
| C28 | H47 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03082780Eh |
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 | -2050.68544242 | Eh |
| Nuclear Repulsion | 2901.60038982 | Eh |
| Electronic Energy | -4952.28583224 | Eh |
| One Electron Energy | -8578.41257892 | Eh |
| Two Electron Energy | 3626.12674667 | Eh |
| Potential Energy | -4095.15128812 | Eh |
| Kinetic Energy | 2044.46584570 | Eh |
| Virial Ratio | 2.00304216 | |
| Dispersion correction | -0.028675872 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.21664 | -13.00548 | -0.78884 |
| y | -10.75642 | 10.21645 | -0.53997 |
| z | 1.65031 | -1.06726 | 0.58305 |
| μ [Debye] | 2.84611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68544242 | Eh |
| Final Single Point Energy | -2050.71411829 | |
| CPCM Dielectric | -0.0308278 | Eh |
| Nuclear Repulsion | 2901.60038982 | Eh |
| Dispersion correction | -0.028675872 | Eh |
Report data
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