GENERAL INFO
| Title: | Cypermethrin_zeta_CONF263_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421062 |
| 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 | 1.719339 |
| Cl2 | C14 | 1.720490 |
| O3 | C15 | 1.419786 |
| O3 | C13 | 1.345023 |
| O4 | C13 | 1.203907 |
| O5 | C20 | 1.360301 |
| O5 | C23 | 1.368206 |
| N6 | C17 | 1.148537 |
| C7 | C8 | 1.490358 |
| C7 | C11 | 1.508808 |
| C7 | C9 | 1.525740 |
| C7 | C10 | 1.507997 |
| C8 | H29 | 1.087625 |
| C8 | C12 | 1.479548 |
| C8 | C9 | 1.508205 |
| C9 | H30 | 1.084094 |
| C9 | C13 | 1.470040 |
| C10 | H33 | 1.091760 |
| C10 | H31 | 1.091781 |
| C10 | H32 | 1.088212 |
| C11 | H35 | 1.090685 |
| C11 | H36 | 1.091832 |
| C11 | H34 | 1.091379 |
| C12 | C14 | 1.324893 |
| C12 | H37 | 1.084270 |
| C15 | C16 | 1.512179 |
| C15 | C17 | 1.464559 |
| C15 | H38 | 1.095182 |
| C16 | C19 | 1.389058 |
| C16 | C18 | 1.386933 |
| C18 | H39 | 1.083160 |
| C18 | C20 | 1.389550 |
| C19 | H40 | 1.082722 |
| C19 | C21 | 1.386182 |
| C20 | C22 | 1.388966 |
| C21 | H41 | 1.082016 |
| C21 | C22 | 1.385280 |
| C22 | H42 | 1.082698 |
| C23 | C24 | 1.388104 |
| C23 | C25 | 1.389716 |
| C24 | C26 | 1.386959 |
| C24 | H43 | 1.082977 |
| C25 | C27 | 1.388041 |
| C25 | H44 | 1.082932 |
| C26 | H45 | 1.082437 |
| C26 | C28 | 1.388090 |
| C27 | C28 | 1.388426 |
| C27 | H46 | 1.082436 |
| C28 | H47 | 1.082083 |
Solvation input
| CPCM Dielectric | -0.03033010Eh |
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 | -2050.68404109 | Eh |
| Nuclear Repulsion | 2753.02028422 | Eh |
| Electronic Energy | -4803.70432531 | Eh |
| One Electron Energy | -8281.54671312 | Eh |
| Two Electron Energy | 3477.84238781 | Eh |
| Potential Energy | -4095.16367824 | Eh |
| Kinetic Energy | 2044.47963715 | Eh |
| Virial Ratio | 2.00303471 | |
| Dispersion correction | -0.024774933 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.56397 | -6.87575 | -1.31178 |
| y | -28.03158 | 27.70302 | -0.32856 |
| z | -20.44794 | 18.52762 | -1.92032 |
| μ [Debye] | 5.96990 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68404109 | Eh |
| Final Single Point Energy | -2050.70881602 | |
| CPCM Dielectric | -0.0303301 | Eh |
| Nuclear Repulsion | 2753.02028422 | Eh |
| Dispersion correction | -0.024774933 | Eh |
Report data
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