GENERAL INFO
| Title: | Cypermethrin_zeta_CONF152_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421109 |
| 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 | 1.721158 |
| Cl2 | C14 | 1.723159 |
| O3 | C13 | 1.343889 |
| O3 | C15 | 1.427083 |
| O4 | C13 | 1.203686 |
| O5 | C20 | 1.359485 |
| O5 | C23 | 1.372653 |
| N6 | C17 | 1.148152 |
| C7 | C10 | 1.509094 |
| C7 | C9 | 1.517204 |
| C7 | C8 | 1.501012 |
| C7 | C11 | 1.509731 |
| C8 | C9 | 1.518463 |
| C8 | H29 | 1.084259 |
| C8 | C12 | 1.468407 |
| C9 | H30 | 1.084090 |
| C9 | C13 | 1.472482 |
| C10 | H32 | 1.087455 |
| C10 | H33 | 1.091846 |
| C10 | H31 | 1.091696 |
| C11 | H36 | 1.091667 |
| C11 | H35 | 1.089217 |
| C11 | H34 | 1.091382 |
| C12 | C14 | 1.327078 |
| C12 | H37 | 1.083643 |
| C15 | C16 | 1.508297 |
| C15 | H38 | 1.094031 |
| C15 | C17 | 1.463893 |
| C16 | C19 | 1.386716 |
| C16 | C18 | 1.392382 |
| C18 | H39 | 1.083683 |
| C18 | C20 | 1.387346 |
| C19 | C21 | 1.388944 |
| C19 | H40 | 1.082034 |
| C20 | C22 | 1.392301 |
| C21 | H41 | 1.081960 |
| C21 | C22 | 1.382841 |
| C22 | H42 | 1.082862 |
| C23 | C24 | 1.386083 |
| C23 | C25 | 1.388687 |
| C24 | H43 | 1.082866 |
| C24 | C26 | 1.388637 |
| C25 | C27 | 1.387153 |
| C25 | H44 | 1.083390 |
| C26 | H45 | 1.082485 |
| C26 | C28 | 1.387473 |
| C27 | H46 | 1.082343 |
| C27 | C28 | 1.389505 |
| C28 | H47 | 1.082150 |
Solvation input
| CPCM Dielectric | -0.03030071Eh |
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 | -2050.68654538 | Eh |
| Nuclear Repulsion | 2708.90110457 | Eh |
| Electronic Energy | -4759.58764995 | Eh |
| One Electron Energy | -8193.01150478 | Eh |
| Two Electron Energy | 3433.42385483 | Eh |
| Potential Energy | -4095.14424957 | Eh |
| Kinetic Energy | 2044.45770419 | Eh |
| Virial Ratio | 2.00304670 | |
| Dispersion correction | -0.023243733 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.06550 | -7.71850 | -0.65299 |
| y | -27.54073 | 27.25799 | -0.28274 |
| z | 23.68603 | -21.70237 | 1.98366 |
| μ [Debye] | 5.35664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68654538 | Eh |
| Final Single Point Energy | -2050.70978912 | |
| CPCM Dielectric | -0.03030071 | Eh |
| Nuclear Repulsion | 2708.90110457 | Eh |
| Dispersion correction | -0.023243733 | Eh |
Report data
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