GENERAL INFO
| Title: | Cypermethrin_beta_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421967 |
| 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 | 1.720602 |
| Cl2 | C14 | 1.719653 |
| O3 | C13 | 1.345567 |
| O3 | C15 | 1.426448 |
| O4 | C13 | 1.204482 |
| O5 | C23 | 1.369349 |
| O5 | C20 | 1.363585 |
| N6 | C17 | 1.148216 |
| C7 | C8 | 1.487673 |
| C7 | C10 | 1.508000 |
| C7 | C11 | 1.509456 |
| C7 | C9 | 1.521444 |
| C8 | C9 | 1.516252 |
| C8 | C12 | 1.478641 |
| C8 | H29 | 1.087423 |
| C9 | C13 | 1.470019 |
| C9 | H30 | 1.083842 |
| C10 | H33 | 1.091688 |
| C10 | H31 | 1.087592 |
| C10 | H32 | 1.091362 |
| C11 | H35 | 1.091299 |
| C11 | H36 | 1.090669 |
| C11 | H34 | 1.091755 |
| C12 | C14 | 1.325574 |
| C12 | H37 | 1.084132 |
| C15 | C16 | 1.508733 |
| C15 | C17 | 1.463438 |
| C15 | H38 | 1.093528 |
| C16 | C18 | 1.389470 |
| C16 | C19 | 1.390203 |
| C18 | C20 | 1.388100 |
| C18 | H39 | 1.084222 |
| C19 | H40 | 1.082138 |
| C19 | C21 | 1.386846 |
| C20 | C22 | 1.387967 |
| C21 | H41 | 1.081941 |
| C21 | C22 | 1.385821 |
| C22 | H42 | 1.082696 |
| C23 | C24 | 1.389700 |
| C23 | C25 | 1.387699 |
| C24 | H43 | 1.082897 |
| C24 | C26 | 1.387540 |
| C25 | C27 | 1.387505 |
| C25 | H44 | 1.082899 |
| C26 | H45 | 1.082432 |
| C26 | C28 | 1.388375 |
| C27 | H46 | 1.082439 |
| C27 | C28 | 1.388055 |
| C28 | H47 | 1.081982 |
Solvation input
| CPCM Dielectric | -0.02858514Eh |
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 | -2050.68371676 | Eh |
| Nuclear Repulsion | 2810.50678883 | Eh |
| Electronic Energy | -4861.19050559 | Eh |
| One Electron Energy | -8397.04692455 | Eh |
| Two Electron Energy | 3535.85641896 | Eh |
| Potential Energy | -4095.15726561 | Eh |
| Kinetic Energy | 2044.47354885 | Eh |
| Virial Ratio | 2.00303754 | |
| Dispersion correction | -0.025454349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.66400 | -10.40840 | -0.74440 |
| y | -7.31277 | 6.25367 | -1.05910 |
| z | -16.39656 | 17.10578 | 0.70922 |
| μ [Debye] | 3.75190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68371676 | Eh |
| Final Single Point Energy | -2050.70917111 | |
| CPCM Dielectric | -0.02858514 | Eh |
| Nuclear Repulsion | 2810.50678883 | Eh |
| Dispersion correction | -0.025454349 | Eh |
Report data
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