GENERAL INFO
| Title: | Cypermethrin_beta_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457160 |
| 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 | 1.721013 |
| Cl2 | C14 | 1.723100 |
| O3 | C15 | 1.425693 |
| O3 | C13 | 1.341903 |
| O4 | C13 | 1.203905 |
| O5 | C20 | 1.364217 |
| O5 | C23 | 1.370858 |
| N6 | C17 | 1.148399 |
| C7 | C8 | 1.504184 |
| C7 | C10 | 1.508510 |
| C7 | C11 | 1.508771 |
| C7 | C9 | 1.516741 |
| C8 | H29 | 1.083992 |
| C8 | C9 | 1.512278 |
| C8 | C12 | 1.468272 |
| C9 | C13 | 1.475482 |
| C9 | H30 | 1.084331 |
| C10 | H33 | 1.091220 |
| C10 | H32 | 1.091845 |
| C10 | H31 | 1.088016 |
| C11 | H35 | 1.091289 |
| C11 | H34 | 1.091583 |
| C11 | H36 | 1.089068 |
| C12 | C14 | 1.327149 |
| C12 | H37 | 1.083690 |
| C15 | C16 | 1.509323 |
| C15 | C17 | 1.464510 |
| C15 | H38 | 1.094011 |
| C16 | C19 | 1.387993 |
| C16 | C18 | 1.389747 |
| C18 | H39 | 1.084476 |
| C18 | C20 | 1.387405 |
| C19 | C21 | 1.387656 |
| C19 | H40 | 1.082090 |
| C20 | C22 | 1.388904 |
| C21 | H41 | 1.082010 |
| C21 | C22 | 1.385146 |
| C22 | H42 | 1.082852 |
| C23 | C24 | 1.389953 |
| C23 | C25 | 1.386968 |
| C24 | H43 | 1.083066 |
| C24 | C26 | 1.387085 |
| C25 | C27 | 1.388193 |
| C25 | H44 | 1.082781 |
| C26 | H45 | 1.082396 |
| C26 | C28 | 1.388949 |
| C27 | H46 | 1.082382 |
| C27 | C28 | 1.387645 |
| C28 | H47 | 1.082069 |
Solvation input
| CPCM Dielectric | -0.03096940Eh |
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 | -2050.68683866 | Eh |
| Nuclear Repulsion | 2698.11322085 | Eh |
| Electronic Energy | -4748.80005951 | Eh |
| One Electron Energy | -8171.86336994 | Eh |
| Two Electron Energy | 3423.06331042 | Eh |
| Potential Energy | -4095.15256954 | Eh |
| Kinetic Energy | 2044.46573088 | Eh |
| Virial Ratio | 2.00304290 | |
| Dispersion correction | -0.023181235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.33797 | -17.54494 | -0.20696 |
| y | 7.70842 | -8.05795 | -0.34953 |
| z | -22.60130 | 22.29956 | -0.30173 |
| μ [Debye] | 1.28618 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.68683866 | Eh |
| Final Single Point Energy | -2050.7100199 | |
| CPCM Dielectric | -0.0309694 | Eh |
| Nuclear Repulsion | 2698.11322085 | Eh |
| Dispersion correction | -0.023181235 | Eh |
Report data
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