GENERAL INFO
| Title: | Cypermethrin_zeta_CONF312_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421045 |
| 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 | 1.719272 |
| Cl2 | C14 | 1.719846 |
| O3 | C15 | 1.419072 |
| O3 | C13 | 1.344893 |
| O4 | C13 | 1.203829 |
| O5 | C20 | 1.362991 |
| O5 | C23 | 1.369740 |
| N6 | C17 | 1.148324 |
| C7 | C11 | 1.508930 |
| C7 | C8 | 1.489934 |
| C7 | C9 | 1.525068 |
| C7 | C10 | 1.508521 |
| C8 | C12 | 1.479527 |
| C8 | H29 | 1.087478 |
| C8 | C9 | 1.509159 |
| C9 | H30 | 1.084034 |
| C9 | C13 | 1.469755 |
| C10 | H33 | 1.091740 |
| C10 | H32 | 1.087616 |
| C10 | H31 | 1.091474 |
| C11 | H34 | 1.092015 |
| C11 | H36 | 1.090624 |
| C11 | H35 | 1.091306 |
| C12 | H37 | 1.084128 |
| C12 | C14 | 1.324864 |
| C15 | H38 | 1.095053 |
| C15 | C17 | 1.464671 |
| C15 | C16 | 1.512262 |
| C16 | C19 | 1.386291 |
| C16 | C18 | 1.388840 |
| C18 | H39 | 1.083718 |
| C18 | C20 | 1.386596 |
| C19 | H40 | 1.082584 |
| C19 | C21 | 1.387628 |
| C20 | C22 | 1.390945 |
| C21 | C22 | 1.385557 |
| C21 | H41 | 1.081914 |
| C22 | H42 | 1.082522 |
| C23 | C24 | 1.389387 |
| C23 | C25 | 1.386614 |
| C24 | C26 | 1.387123 |
| C24 | H43 | 1.082894 |
| C25 | H44 | 1.082850 |
| C25 | C27 | 1.387728 |
| C26 | H45 | 1.082367 |
| C26 | C28 | 1.388457 |
| C27 | H46 | 1.082228 |
| C27 | C28 | 1.387589 |
| C28 | H47 | 1.081924 |
Solvation input
| CPCM Dielectric | -0.03057965Eh |
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 | -2050.68459540 | Eh |
| Nuclear Repulsion | 2729.73597977 | Eh |
| Electronic Energy | -4780.42057516 | Eh |
| One Electron Energy | -8235.19150377 | Eh |
| Two Electron Energy | 3454.77092861 | Eh |
| Potential Energy | -4095.17792344 | Eh |
| Kinetic Energy | 2044.49332805 | Eh |
| Virial Ratio | 2.00302826 | |
| Dispersion correction | -0.024497855 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.25342 | 6.16578 | -1.08765 |
| y | -37.05095 | 36.36317 | -0.68779 |
| z | 23.17937 | -21.09858 | 2.08078 |
| μ [Debye] | 6.21867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6845954 | Eh |
| Final Single Point Energy | -2050.70909325 | |
| CPCM Dielectric | -0.03057965 | Eh |
| Nuclear Repulsion | 2729.73597977 | Eh |
| Dispersion correction | -0.024497855 | Eh |
Report data
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