GENERAL INFO
| Title: | Cypermethrin_beta_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457171 |
| 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 | 1.720674 |
| Cl2 | C14 | 1.718908 |
| O3 | C13 | 1.346118 |
| O3 | C15 | 1.426512 |
| O4 | C13 | 1.204240 |
| O5 | C23 | 1.369068 |
| O5 | C20 | 1.361886 |
| N6 | C17 | 1.148438 |
| C7 | C8 | 1.486461 |
| C7 | C10 | 1.507782 |
| C7 | C11 | 1.509769 |
| C7 | C9 | 1.521009 |
| C8 | C12 | 1.478031 |
| C8 | H29 | 1.087483 |
| C8 | C9 | 1.519721 |
| C9 | H30 | 1.083723 |
| C9 | C13 | 1.469627 |
| C10 | H33 | 1.087510 |
| C10 | H31 | 1.091440 |
| C10 | H32 | 1.091712 |
| C11 | H35 | 1.091717 |
| C11 | H36 | 1.091230 |
| C11 | H34 | 1.090686 |
| C12 | C14 | 1.325617 |
| C12 | H37 | 1.084026 |
| C15 | C16 | 1.510069 |
| C15 | H38 | 1.094032 |
| C15 | C17 | 1.463574 |
| C16 | C18 | 1.386827 |
| C16 | C19 | 1.390845 |
| C18 | C20 | 1.389000 |
| C18 | H39 | 1.082812 |
| C19 | H40 | 1.083120 |
| C19 | C21 | 1.385065 |
| C20 | C22 | 1.388791 |
| C21 | H41 | 1.081989 |
| C21 | C22 | 1.387649 |
| C22 | H42 | 1.082414 |
| C23 | C25 | 1.387478 |
| C23 | C24 | 1.389703 |
| C24 | C26 | 1.387692 |
| C24 | H43 | 1.082939 |
| C25 | H44 | 1.082905 |
| C25 | C27 | 1.387384 |
| C26 | H45 | 1.082465 |
| C26 | C28 | 1.388530 |
| C27 | H46 | 1.082407 |
| C27 | C28 | 1.387784 |
| C28 | H47 | 1.082124 |
Solvation input
| CPCM Dielectric | -0.02829006Eh |
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 | -2050.68278723 | Eh |
| Nuclear Repulsion | 2871.61957497 | Eh |
| Electronic Energy | -4922.30236221 | Eh |
| One Electron Energy | -8518.93902124 | Eh |
| Two Electron Energy | 3596.63665903 | Eh |
| Potential Energy | -4095.15933620 | Eh |
| Kinetic Energy | 2044.47654896 | Eh |
| Virial Ratio | 2.00303561 | |
| Dispersion correction | -0.026820397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.89771 | -0.31674 | -2.21445 |
| y | -7.04391 | 7.04866 | 0.00476 |
| z | 14.69918 | -14.53933 | 0.15985 |
| μ [Debye] | 5.64334 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68278723 | Eh |
| Final Single Point Energy | -2050.70960763 | |
| CPCM Dielectric | -0.02829006 | Eh |
| Nuclear Repulsion | 2871.61957497 | Eh |
| Dispersion correction | -0.026820397 | Eh |
Report data
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