GENERAL INFO
| Title: | Cypermethrin_zeta_CONF176_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458087 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721880 |
| Cl2 | C14 | 1.722085 |
| O3 | C15 | 1.423517 |
| O3 | C13 | 1.339699 |
| O4 | C13 | 1.205049 |
| O5 | C23 | 1.369039 |
| O5 | C20 | 1.362280 |
| N6 | C17 | 1.148303 |
| C7 | C9 | 1.515690 |
| C7 | C11 | 1.510702 |
| C7 | C8 | 1.497368 |
| C7 | C10 | 1.509768 |
| C8 | C12 | 1.467806 |
| C8 | H29 | 1.083352 |
| C8 | C9 | 1.525497 |
| C9 | H30 | 1.084076 |
| C9 | C13 | 1.473348 |
| C10 | H31 | 1.091575 |
| C10 | H32 | 1.091250 |
| C10 | H33 | 1.086994 |
| C11 | H35 | 1.091471 |
| C11 | H36 | 1.091198 |
| C11 | H34 | 1.089486 |
| C12 | H37 | 1.083373 |
| C12 | C14 | 1.327256 |
| C15 | C16 | 1.510105 |
| C15 | C17 | 1.463703 |
| C15 | H38 | 1.094421 |
| C16 | C19 | 1.390591 |
| C16 | C18 | 1.385815 |
| C18 | H39 | 1.082972 |
| C18 | C20 | 1.389688 |
| C19 | H40 | 1.083278 |
| C19 | C21 | 1.385320 |
| C20 | C22 | 1.387740 |
| C21 | H41 | 1.081997 |
| C21 | C22 | 1.386948 |
| C22 | H42 | 1.082822 |
| C23 | C24 | 1.388188 |
| C23 | C25 | 1.390187 |
| C24 | H43 | 1.083275 |
| C24 | C26 | 1.387347 |
| C25 | C27 | 1.387785 |
| C25 | H44 | 1.083040 |
| C26 | C28 | 1.388312 |
| C26 | H45 | 1.082621 |
| C27 | H46 | 1.082639 |
| C27 | C28 | 1.388327 |
| C28 | H47 | 1.082106 |
Solvation input
| CPCM Dielectric | -0.03096129Eh |
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 | -2050.68344088 | Eh |
| Nuclear Repulsion | 2800.12285201 | Eh |
| Electronic Energy | -4850.80629289 | Eh |
| One Electron Energy | -8375.53990308 | Eh |
| Two Electron Energy | 3524.73361019 | Eh |
| Potential Energy | -4095.15227812 | Eh |
| Kinetic Energy | 2044.46883724 | Eh |
| Virial Ratio | 2.00303972 | |
| Dispersion correction | -0.025403813 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.68294 | -5.13410 | -1.45117 |
| y | 1.69609 | -0.94900 | 0.74709 |
| z | 27.66814 | -26.80680 | 0.86135 |
| μ [Debye] | 4.69094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68344088 | Eh |
| Final Single Point Energy | -2050.7088447 | |
| CPCM Dielectric | -0.03096129 | Eh |
| Nuclear Repulsion | 2800.12285201 | Eh |
| Dispersion correction | -0.025403813 | Eh |
Report data
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