GENERAL INFO
| Title: | Cypermethrin_beta_CONF125_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457352 |
| 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 | 1.721162 |
| Cl2 | C14 | 1.718941 |
| O3 | C13 | 1.346797 |
| O3 | C15 | 1.425559 |
| O4 | C13 | 1.206241 |
| O5 | C23 | 1.372958 |
| O5 | C20 | 1.369496 |
| N6 | C17 | 1.150018 |
| C7 | C8 | 1.486210 |
| C7 | C10 | 1.507675 |
| C7 | C11 | 1.509405 |
| C7 | C9 | 1.521669 |
| C8 | H29 | 1.087209 |
| C8 | C9 | 1.518201 |
| C8 | C12 | 1.478102 |
| C9 | H30 | 1.083548 |
| C9 | C13 | 1.467810 |
| C10 | H31 | 1.087760 |
| C10 | H33 | 1.091502 |
| C10 | H32 | 1.091175 |
| C11 | H35 | 1.090753 |
| C11 | H36 | 1.090381 |
| C11 | H34 | 1.091459 |
| C12 | H37 | 1.083842 |
| C12 | C14 | 1.325442 |
| C15 | C17 | 1.462843 |
| C15 | H38 | 1.094001 |
| C15 | C16 | 1.509118 |
| C16 | C19 | 1.387955 |
| C16 | C18 | 1.390071 |
| C18 | H39 | 1.084413 |
| C18 | C20 | 1.386115 |
| C19 | C21 | 1.387567 |
| C19 | H40 | 1.081924 |
| C20 | C22 | 1.388118 |
| C21 | C22 | 1.385845 |
| C21 | H41 | 1.081492 |
| C22 | H42 | 1.082344 |
| C23 | C25 | 1.389479 |
| C23 | C24 | 1.387936 |
| C24 | C26 | 1.387310 |
| C24 | H43 | 1.082637 |
| C25 | C27 | 1.387988 |
| C25 | H44 | 1.082525 |
| C26 | H45 | 1.082093 |
| C26 | C28 | 1.388311 |
| C27 | H46 | 1.082134 |
| C27 | C28 | 1.388196 |
| C28 | H47 | 1.081656 |
Solvation input
| CPCM Dielectric | -0.03490518Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67013264 | Eh |
| Nuclear Repulsion | 2877.68104743 | Eh |
| Electronic Energy | -4928.35118007 | Eh |
| One Electron Energy | -8531.67266294 | Eh |
| Two Electron Energy | 3603.32148286 | Eh |
| Potential Energy | -4095.13481387 | Eh |
| Kinetic Energy | 2044.46468123 | Eh |
| Virial Ratio | 2.00303525 | |
| Dispersion correction | -0.026649956 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.36718 | -8.25622 | -0.88903 |
| y | -11.81671 | 10.62716 | -1.18955 |
| z | -11.05444 | 11.74147 | 0.68703 |
| μ [Debye] | 4.15910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67013264 | Eh |
| Final Single Point Energy | -2050.6967826 | |
| CPCM Dielectric | -0.03490518 | Eh |
| Nuclear Repulsion | 2877.68104743 | Eh |
| Dispersion correction | -0.026649956 | Eh |
Report data
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