GENERAL INFO
| Title: | Cypermethrin_theta_CONF236_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457708 |
| 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 | 1.718660 |
| Cl2 | C14 | 1.721038 |
| O3 | C13 | 1.340573 |
| O3 | C15 | 1.408737 |
| O4 | C13 | 1.203383 |
| O5 | C23 | 1.373141 |
| O5 | C20 | 1.362799 |
| N6 | C17 | 1.148668 |
| C7 | C11 | 1.507793 |
| C7 | C8 | 1.494398 |
| C7 | C10 | 1.508563 |
| C7 | C9 | 1.521857 |
| C8 | H29 | 1.087163 |
| C8 | C12 | 1.479351 |
| C8 | C9 | 1.505019 |
| C9 | C13 | 1.474679 |
| C9 | H30 | 1.084708 |
| C10 | H33 | 1.089512 |
| C10 | H31 | 1.091577 |
| C10 | H32 | 1.091580 |
| C11 | H35 | 1.091340 |
| C11 | H34 | 1.091777 |
| C11 | H36 | 1.090669 |
| C12 | H37 | 1.084306 |
| C12 | C14 | 1.325116 |
| C15 | C16 | 1.515778 |
| C15 | H38 | 1.095589 |
| C15 | C17 | 1.469853 |
| C16 | C18 | 1.387107 |
| C16 | C19 | 1.389649 |
| C18 | C20 | 1.390614 |
| C18 | H39 | 1.081007 |
| C19 | C21 | 1.385772 |
| C19 | H40 | 1.083489 |
| C20 | C22 | 1.387054 |
| C21 | H41 | 1.081994 |
| C21 | C22 | 1.386632 |
| C22 | H42 | 1.082665 |
| C23 | C25 | 1.385999 |
| C23 | C24 | 1.389090 |
| C24 | C26 | 1.386885 |
| C24 | H43 | 1.083231 |
| C25 | C27 | 1.388745 |
| C25 | H44 | 1.082746 |
| C26 | H45 | 1.081752 |
| C26 | C28 | 1.389188 |
| C27 | C28 | 1.387463 |
| C27 | H46 | 1.082347 |
| C28 | H47 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03137006Eh |
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 | -2050.68117687 | Eh |
| Nuclear Repulsion | 2951.81681667 | Eh |
| Electronic Energy | -5002.49799354 | Eh |
| One Electron Energy | -8678.55163684 | Eh |
| Two Electron Energy | 3676.05364331 | Eh |
| Potential Energy | -4095.16057459 | Eh |
| Kinetic Energy | 2044.47939772 | Eh |
| Virial Ratio | 2.00303343 | |
| Dispersion correction | -0.029851560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.48689 | 7.22768 | 1.74078 |
| y | -5.10335 | 5.95687 | 0.85351 |
| z | -18.35163 | 18.20522 | -0.14642 |
| μ [Debye] | 4.94198 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68117687 | Eh |
| Final Single Point Energy | -2050.71102843 | |
| CPCM Dielectric | -0.03137006 | Eh |
| Nuclear Repulsion | 2951.81681667 | Eh |
| Dispersion correction | -0.029851560 | Eh |
Report data
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