GENERAL INFO
| Title: | Cypermethrin_zeta_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421084 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721277 |
| Cl2 | C14 | 1.723281 |
| O3 | C13 | 1.342722 |
| O3 | C15 | 1.427621 |
| O4 | C13 | 1.203803 |
| O5 | C23 | 1.374626 |
| O5 | C20 | 1.360144 |
| N6 | C17 | 1.148428 |
| C7 | C9 | 1.518145 |
| C7 | C11 | 1.509658 |
| C7 | C8 | 1.501897 |
| C7 | C10 | 1.509281 |
| C8 | C9 | 1.515726 |
| C8 | C12 | 1.468103 |
| C8 | H29 | 1.084147 |
| C9 | H30 | 1.084258 |
| C9 | C13 | 1.472620 |
| C10 | H33 | 1.087617 |
| C10 | H32 | 1.091488 |
| C10 | H31 | 1.092028 |
| C11 | H35 | 1.089266 |
| C11 | H36 | 1.091617 |
| C11 | H34 | 1.091380 |
| C12 | C14 | 1.327385 |
| C12 | H37 | 1.083651 |
| C15 | H38 | 1.093936 |
| C15 | C16 | 1.509070 |
| C15 | C17 | 1.463914 |
| C16 | C19 | 1.391671 |
| C16 | C18 | 1.386431 |
| C18 | H39 | 1.083002 |
| C18 | C20 | 1.390812 |
| C19 | H40 | 1.083139 |
| C19 | C21 | 1.384173 |
| C20 | C22 | 1.388730 |
| C21 | C22 | 1.388658 |
| C21 | H41 | 1.081967 |
| C22 | H42 | 1.082284 |
| C23 | C25 | 1.387563 |
| C23 | C24 | 1.385569 |
| C24 | H43 | 1.082693 |
| C24 | C26 | 1.388987 |
| C25 | H44 | 1.083361 |
| C25 | C27 | 1.387030 |
| C26 | H45 | 1.082523 |
| C26 | C28 | 1.387528 |
| C27 | H46 | 1.082081 |
| C27 | C28 | 1.389527 |
| C28 | H47 | 1.082202 |
Solvation input
| CPCM Dielectric | -0.02980376Eh |
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 | -2050.68679508 | Eh |
| Nuclear Repulsion | 2660.36011137 | Eh |
| Electronic Energy | -4711.04690645 | Eh |
| One Electron Energy | -8096.17325842 | Eh |
| Two Electron Energy | 3385.12635197 | Eh |
| Potential Energy | -4095.15046305 | Eh |
| Kinetic Energy | 2044.46366797 | Eh |
| Virial Ratio | 2.00304389 | |
| Dispersion correction | -0.023044370 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.04048 | -1.31868 | -1.35916 |
| y | -43.63979 | 41.56204 | -2.07775 |
| z | -7.74099 | 6.65377 | -1.08722 |
| μ [Debye] | 6.88935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68679508 | Eh |
| Final Single Point Energy | -2050.70983945 | |
| CPCM Dielectric | -0.02980376 | Eh |
| Nuclear Repulsion | 2660.36011137 | Eh |
| Dispersion correction | -0.023044370 | Eh |
Report data
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