GENERAL INFO
| Title: | Cypermethrin_zeta_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421086 |
| 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 | 1.721441 |
| Cl2 | C14 | 1.722603 |
| O3 | C13 | 1.343221 |
| O3 | C15 | 1.423110 |
| O4 | C13 | 1.203287 |
| O5 | C23 | 1.368652 |
| O5 | C20 | 1.362962 |
| N6 | C17 | 1.148706 |
| C7 | C11 | 1.509038 |
| C7 | C8 | 1.503720 |
| C7 | C10 | 1.508768 |
| C7 | C9 | 1.518109 |
| C8 | C12 | 1.468319 |
| C8 | H29 | 1.084211 |
| C8 | C9 | 1.511587 |
| C9 | H30 | 1.084464 |
| C9 | C13 | 1.472953 |
| C10 | H33 | 1.088116 |
| C10 | H31 | 1.092154 |
| C10 | H32 | 1.091667 |
| C11 | H35 | 1.091470 |
| C11 | H36 | 1.089246 |
| C11 | H34 | 1.091758 |
| C12 | C14 | 1.326915 |
| C12 | H37 | 1.083525 |
| C15 | C16 | 1.510107 |
| C15 | H38 | 1.094914 |
| C15 | C17 | 1.463956 |
| C16 | C19 | 1.390358 |
| C16 | C18 | 1.385676 |
| C18 | H39 | 1.083356 |
| C18 | C20 | 1.388053 |
| C19 | H40 | 1.083113 |
| C19 | C21 | 1.385773 |
| C20 | C22 | 1.388811 |
| C21 | C22 | 1.387479 |
| C21 | H41 | 1.082018 |
| C22 | H42 | 1.082756 |
| C23 | C25 | 1.387871 |
| C23 | C24 | 1.389829 |
| C24 | H43 | 1.083029 |
| C24 | C26 | 1.387761 |
| C25 | H44 | 1.082900 |
| C25 | C27 | 1.387133 |
| C26 | C28 | 1.388406 |
| C26 | H45 | 1.082508 |
| C27 | H46 | 1.082403 |
| C27 | C28 | 1.388125 |
| C28 | H47 | 1.082004 |
Solvation input
| CPCM Dielectric | -0.03153335Eh |
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 | -2050.68659849 | Eh |
| Nuclear Repulsion | 2692.57676589 | Eh |
| Electronic Energy | -4743.26336438 | Eh |
| One Electron Energy | -8160.32850029 | Eh |
| Two Electron Energy | 3417.06513591 | Eh |
| Potential Energy | -4095.15733045 | Eh |
| Kinetic Energy | 2044.47073195 | Eh |
| Virial Ratio | 2.00304033 | |
| Dispersion correction | -0.023784030 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.11810 | -7.35347 | -1.23537 |
| y | -35.23369 | 34.16470 | -1.06899 |
| z | -16.40709 | 14.77914 | -1.62795 |
| μ [Debye] | 5.86219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68659849 | Eh |
| Final Single Point Energy | -2050.71038252 | |
| CPCM Dielectric | -0.03153335 | Eh |
| Nuclear Repulsion | 2692.57676589 | Eh |
| Dispersion correction | -0.023784030 | Eh |
Report data
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