GENERAL INFO
| Title: | Cypermethrin_beta_CONF20_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421798 |
| 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 | 1.721015 |
| Cl2 | C14 | 1.722626 |
| O3 | C15 | 1.424674 |
| O3 | C13 | 1.346004 |
| O4 | C13 | 1.205446 |
| O5 | C20 | 1.364960 |
| O5 | C23 | 1.374373 |
| N6 | C17 | 1.150058 |
| C7 | C10 | 1.508265 |
| C7 | C8 | 1.496616 |
| C7 | C9 | 1.516179 |
| C7 | C11 | 1.509835 |
| C8 | H29 | 1.084021 |
| C8 | C9 | 1.525786 |
| C8 | C12 | 1.466698 |
| C9 | H30 | 1.083508 |
| C9 | C13 | 1.470317 |
| C10 | H32 | 1.091117 |
| C10 | H33 | 1.087055 |
| C10 | H31 | 1.091112 |
| C11 | H34 | 1.091202 |
| C11 | H35 | 1.090828 |
| C11 | H36 | 1.089070 |
| C12 | H37 | 1.083116 |
| C12 | C14 | 1.327181 |
| C15 | C16 | 1.511415 |
| C15 | C17 | 1.463197 |
| C15 | H38 | 1.094702 |
| C16 | C19 | 1.385210 |
| C16 | C18 | 1.389859 |
| C18 | H39 | 1.082818 |
| C18 | C20 | 1.386568 |
| C19 | C21 | 1.388454 |
| C19 | H40 | 1.082185 |
| C20 | C22 | 1.391112 |
| C21 | H41 | 1.081606 |
| C21 | C22 | 1.384075 |
| C22 | H42 | 1.082469 |
| C23 | C24 | 1.387537 |
| C23 | C25 | 1.390442 |
| C24 | H43 | 1.082569 |
| C24 | C26 | 1.387658 |
| C25 | H44 | 1.083197 |
| C25 | C27 | 1.387774 |
| C26 | H45 | 1.081982 |
| C26 | C28 | 1.387711 |
| C27 | H46 | 1.081363 |
| C27 | C28 | 1.388489 |
| C28 | H47 | 1.081641 |
Solvation input
| CPCM Dielectric | -0.03742486Eh |
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 | -2050.67199439 | Eh |
| Nuclear Repulsion | 2912.67163076 | Eh |
| Electronic Energy | -4963.34362515 | Eh |
| One Electron Energy | -8600.58816996 | Eh |
| Two Electron Energy | 3637.24454481 | Eh |
| Potential Energy | -4095.12448486 | Eh |
| Kinetic Energy | 2044.45249047 | Eh |
| Virial Ratio | 2.00304214 | |
| Dispersion correction | -0.027886821 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.63530 | -6.86891 | -1.23361 |
| y | -15.44979 | 14.19319 | -1.25660 |
| z | -9.15414 | 9.50323 | 0.34908 |
| μ [Debye] | 4.56300 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67199439 | Eh |
| Final Single Point Energy | -2050.69988121 | |
| CPCM Dielectric | -0.03742486 | Eh |
| Nuclear Repulsion | 2912.67163076 | Eh |
| Dispersion correction | -0.027886821 | Eh |
Report data
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