GENERAL INFO
| Title: | Cypermethrin_beta_CONF282_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457418 |
| 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 | 1.721044 |
| Cl2 | C14 | 1.722061 |
| O3 | C15 | 1.417875 |
| O3 | C13 | 1.348404 |
| O4 | C13 | 1.204769 |
| O5 | C23 | 1.375240 |
| O5 | C20 | 1.366592 |
| N6 | C17 | 1.150362 |
| C7 | C10 | 1.508542 |
| C7 | C9 | 1.519866 |
| C7 | C11 | 1.508413 |
| C7 | C8 | 1.503238 |
| C8 | C12 | 1.468109 |
| C8 | H29 | 1.084086 |
| C8 | C9 | 1.511298 |
| C9 | H30 | 1.084263 |
| C9 | C13 | 1.469894 |
| C10 | H31 | 1.091455 |
| C10 | H33 | 1.087907 |
| C10 | H32 | 1.091186 |
| C11 | H34 | 1.088808 |
| C11 | H36 | 1.090795 |
| C11 | H35 | 1.091246 |
| C12 | H37 | 1.083415 |
| C12 | C14 | 1.326985 |
| C15 | C16 | 1.516103 |
| C15 | H38 | 1.093856 |
| C15 | C17 | 1.467149 |
| C16 | C19 | 1.387219 |
| C16 | C18 | 1.389479 |
| C18 | H39 | 1.082817 |
| C18 | C20 | 1.386667 |
| C19 | C21 | 1.387621 |
| C19 | H40 | 1.082002 |
| C20 | C22 | 1.389657 |
| C21 | C22 | 1.385071 |
| C21 | H41 | 1.081503 |
| C22 | H42 | 1.081898 |
| C23 | C24 | 1.389160 |
| C23 | C25 | 1.385852 |
| C24 | H43 | 1.082544 |
| C24 | C26 | 1.386759 |
| C25 | H44 | 1.082250 |
| C25 | C27 | 1.387851 |
| C26 | C28 | 1.388793 |
| C26 | H45 | 1.081964 |
| C27 | H46 | 1.081678 |
| C27 | C28 | 1.387374 |
| C28 | H47 | 1.081415 |
Solvation input
| CPCM Dielectric | -0.04012446Eh |
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 | -2050.67151226 | Eh |
| Nuclear Repulsion | 2733.35638798 | Eh |
| Electronic Energy | -4784.02790024 | Eh |
| One Electron Energy | -8242.43996681 | Eh |
| Two Electron Energy | 3458.41206657 | Eh |
| Potential Energy | -4095.13450643 | Eh |
| Kinetic Energy | 2044.46299417 | Eh |
| Virial Ratio | 2.00303675 | |
| Dispersion correction | -0.025042890 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.93844 | -9.56083 | -0.62239 |
| y | 37.94007 | -35.83270 | 2.10737 |
| z | 21.97455 | -19.00051 | 2.97404 |
| μ [Debye] | 9.39891 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67151226 | Eh |
| Final Single Point Energy | -2050.69655515 | |
| CPCM Dielectric | -0.04012446 | Eh |
| Nuclear Repulsion | 2733.35638798 | Eh |
| Dispersion correction | -0.025042890 | Eh |
Report data
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