GENERAL INFO
| Title: | Cypermethrin_theta_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457788 |
| 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 | 1.721536 |
| Cl2 | C14 | 1.722789 |
| O3 | C13 | 1.343288 |
| O3 | C15 | 1.424863 |
| O4 | C13 | 1.203868 |
| O5 | C20 | 1.362789 |
| O5 | C23 | 1.370552 |
| N6 | C17 | 1.148567 |
| C7 | C11 | 1.509889 |
| C7 | C8 | 1.499733 |
| C7 | C10 | 1.509122 |
| C7 | C9 | 1.517088 |
| C8 | H29 | 1.083992 |
| C8 | C12 | 1.467168 |
| C8 | C9 | 1.519069 |
| C9 | H30 | 1.083954 |
| C9 | C13 | 1.472206 |
| C10 | H31 | 1.091384 |
| C10 | H33 | 1.091695 |
| C10 | H32 | 1.087090 |
| C11 | H35 | 1.091245 |
| C11 | H36 | 1.089310 |
| C11 | H34 | 1.091475 |
| C12 | C14 | 1.326928 |
| C12 | H37 | 1.083382 |
| C15 | C17 | 1.464419 |
| C15 | H38 | 1.094650 |
| C15 | C16 | 1.508824 |
| C16 | C19 | 1.387199 |
| C16 | C18 | 1.390775 |
| C18 | C20 | 1.387141 |
| C18 | H39 | 1.084093 |
| C19 | C21 | 1.388057 |
| C19 | H40 | 1.082112 |
| C20 | C22 | 1.390093 |
| C21 | C22 | 1.384334 |
| C21 | H41 | 1.081892 |
| C22 | H42 | 1.082778 |
| C23 | C25 | 1.389667 |
| C23 | C24 | 1.386809 |
| C24 | C26 | 1.387956 |
| C24 | H43 | 1.082654 |
| C25 | C27 | 1.387017 |
| C25 | H44 | 1.082899 |
| C26 | H45 | 1.082262 |
| C26 | C28 | 1.387479 |
| C27 | C28 | 1.388528 |
| C27 | H46 | 1.082233 |
| C28 | H47 | 1.082007 |
Solvation input
| CPCM Dielectric | -0.03020426Eh |
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 | -2050.68706391 | Eh |
| Nuclear Repulsion | 2691.71014619 | Eh |
| Electronic Energy | -4742.39721010 | Eh |
| One Electron Energy | -8158.89264148 | Eh |
| Two Electron Energy | 3416.49543138 | Eh |
| Potential Energy | -4095.16078925 | Eh |
| Kinetic Energy | 2044.47372534 | Eh |
| Virial Ratio | 2.00303909 | |
| Dispersion correction | -0.023179915 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.55844 | 5.90548 | 0.34705 |
| y | 31.47914 | -31.16012 | 0.31902 |
| z | 21.62874 | -19.99400 | 1.63474 |
| μ [Debye] | 4.32449 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68706391 | Eh |
| Final Single Point Energy | -2050.71024382 | |
| CPCM Dielectric | -0.03020426 | Eh |
| Nuclear Repulsion | 2691.71014619 | Eh |
| Dispersion correction | -0.023179915 | Eh |
Report data
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