GENERAL INFO
| Title: | Cypermethrin_theta_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457765 |
| 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 | 1.721323 |
| Cl2 | C14 | 1.722762 |
| O3 | C15 | 1.421512 |
| O3 | C13 | 1.340125 |
| O4 | C13 | 1.204425 |
| O5 | C20 | 1.362854 |
| O5 | C23 | 1.366620 |
| N6 | C17 | 1.148437 |
| C7 | C8 | 1.498421 |
| C7 | C11 | 1.511417 |
| C7 | C9 | 1.513167 |
| C7 | C10 | 1.510590 |
| C8 | H29 | 1.083520 |
| C8 | C12 | 1.466641 |
| C8 | C9 | 1.529076 |
| C9 | C13 | 1.472548 |
| C9 | H30 | 1.084050 |
| C10 | H31 | 1.091874 |
| C10 | H33 | 1.091702 |
| C10 | H32 | 1.086846 |
| C11 | H35 | 1.091478 |
| C11 | H34 | 1.089517 |
| C11 | H36 | 1.091306 |
| C12 | C14 | 1.327821 |
| C12 | H37 | 1.083427 |
| C15 | C16 | 1.510026 |
| C15 | C17 | 1.464082 |
| C15 | H38 | 1.094548 |
| C16 | C18 | 1.390124 |
| C16 | C19 | 1.386060 |
| C18 | C20 | 1.384757 |
| C18 | H39 | 1.083976 |
| C19 | C21 | 1.388781 |
| C19 | H40 | 1.082375 |
| C20 | C22 | 1.391470 |
| C21 | C22 | 1.385093 |
| C21 | H41 | 1.081868 |
| C22 | H42 | 1.082697 |
| C23 | C25 | 1.388798 |
| C23 | C24 | 1.389697 |
| C24 | C26 | 1.388122 |
| C24 | H43 | 1.082400 |
| C25 | C27 | 1.386536 |
| C25 | H44 | 1.083038 |
| C26 | C28 | 1.388089 |
| C26 | H45 | 1.082475 |
| C27 | C28 | 1.388427 |
| C27 | H46 | 1.082466 |
| C28 | H47 | 1.081975 |
Solvation input
| CPCM Dielectric | -0.03197239Eh |
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 | -2050.68273569 | Eh |
| Nuclear Repulsion | 2893.28104441 | Eh |
| Electronic Energy | -4943.96378010 | Eh |
| One Electron Energy | -8562.06695679 | Eh |
| Two Electron Energy | 3618.10317669 | Eh |
| Potential Energy | -4095.15374809 | Eh |
| Kinetic Energy | 2044.47101240 | Eh |
| Virial Ratio | 2.00303830 | |
| Dispersion correction | -0.027117917 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.07527 | 9.89210 | 0.81683 |
| y | -8.32800 | 7.84065 | -0.48734 |
| z | 1.49945 | -0.17926 | 1.32020 |
| μ [Debye] | 4.13590 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68273569 | Eh |
| Final Single Point Energy | -2050.70985361 | |
| CPCM Dielectric | -0.03197239 | Eh |
| Nuclear Repulsion | 2893.28104441 | Eh |
| Dispersion correction | -0.027117917 | Eh |
Report data
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