GENERAL INFO
| Title: | Cypermethrin_theta_CONF201_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457699 |
| 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 | 1.720896 |
| Cl2 | C14 | 1.722813 |
| O3 | C15 | 1.415640 |
| O3 | C13 | 1.346230 |
| O4 | C13 | 1.202597 |
| O5 | C20 | 1.362939 |
| O5 | C23 | 1.370253 |
| N6 | C17 | 1.148471 |
| C7 | C9 | 1.514887 |
| C7 | C8 | 1.499955 |
| C7 | C11 | 1.510081 |
| C7 | C10 | 1.509099 |
| C8 | C9 | 1.521213 |
| C8 | H29 | 1.084249 |
| C8 | C12 | 1.467737 |
| C9 | H30 | 1.083771 |
| C9 | C13 | 1.472033 |
| C10 | H32 | 1.087245 |
| C10 | H33 | 1.091489 |
| C10 | H31 | 1.091384 |
| C11 | H34 | 1.089419 |
| C11 | H35 | 1.091562 |
| C11 | H36 | 1.091320 |
| C12 | C14 | 1.326677 |
| C12 | H37 | 1.083355 |
| C15 | C17 | 1.465505 |
| C15 | H38 | 1.094980 |
| C15 | C16 | 1.513489 |
| C16 | C18 | 1.387640 |
| C16 | C19 | 1.388628 |
| C18 | C20 | 1.387438 |
| C18 | H39 | 1.084012 |
| C19 | C21 | 1.387149 |
| C19 | H40 | 1.081749 |
| C20 | C22 | 1.389825 |
| C21 | C22 | 1.385749 |
| C21 | H41 | 1.082029 |
| C22 | H42 | 1.082507 |
| C23 | C24 | 1.386916 |
| C23 | C25 | 1.389700 |
| C24 | C26 | 1.387971 |
| C24 | H43 | 1.082836 |
| C25 | C27 | 1.387147 |
| C25 | H44 | 1.083006 |
| C26 | C28 | 1.387774 |
| C26 | H45 | 1.082378 |
| C27 | H46 | 1.082378 |
| C27 | C28 | 1.388641 |
| C28 | H47 | 1.082001 |
Solvation input
| CPCM Dielectric | -0.03161728Eh |
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 | -2050.68585505 | Eh |
| Nuclear Repulsion | 2620.05153900 | Eh |
| Electronic Energy | -4670.73739405 | Eh |
| One Electron Energy | -8015.31545470 | Eh |
| Two Electron Energy | 3344.57806065 | Eh |
| Potential Energy | -4095.15374139 | Eh |
| Kinetic Energy | 2044.46788634 | Eh |
| Virial Ratio | 2.00304136 | |
| Dispersion correction | -0.022529720 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.65358 | -6.96916 | 1.68442 |
| y | 43.08585 | -41.79358 | 1.29227 |
| z | -8.18970 | 6.82144 | -1.36827 |
| μ [Debye] | 6.41992 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68585505 | Eh |
| Final Single Point Energy | -2050.70838477 | |
| CPCM Dielectric | -0.03161728 | Eh |
| Nuclear Repulsion | 2620.051539 | Eh |
| Dispersion correction | -0.022529720 | Eh |
Report data
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