GENERAL INFO
| Title: | Cypermethrin_beta_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421789 |
| 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 | 1.720813 |
| Cl2 | C14 | 1.722315 |
| O3 | C15 | 1.424986 |
| O3 | C13 | 1.345869 |
| O4 | C13 | 1.205548 |
| O5 | C20 | 1.365122 |
| O5 | C23 | 1.374126 |
| N6 | C17 | 1.150031 |
| C7 | C10 | 1.508593 |
| C7 | C8 | 1.496133 |
| C7 | C9 | 1.515445 |
| C7 | C11 | 1.509663 |
| C8 | H29 | 1.083908 |
| C8 | C9 | 1.526883 |
| C8 | C12 | 1.466821 |
| C9 | H30 | 1.083529 |
| C9 | C13 | 1.470339 |
| C10 | H31 | 1.091077 |
| C10 | H32 | 1.087059 |
| C10 | H33 | 1.091169 |
| C11 | H34 | 1.091196 |
| C11 | H35 | 1.090851 |
| C11 | H36 | 1.089043 |
| C12 | H37 | 1.083127 |
| C12 | C14 | 1.327182 |
| C15 | C16 | 1.511385 |
| C15 | C17 | 1.462813 |
| C15 | H38 | 1.094590 |
| C16 | C19 | 1.385349 |
| C16 | C18 | 1.390263 |
| C18 | H39 | 1.083021 |
| C18 | C20 | 1.386652 |
| C19 | C21 | 1.388328 |
| C19 | H40 | 1.082190 |
| C20 | C22 | 1.391092 |
| C21 | H41 | 1.081590 |
| C21 | C22 | 1.384082 |
| C22 | H42 | 1.082511 |
| C23 | C25 | 1.387505 |
| C23 | C24 | 1.390120 |
| C24 | H43 | 1.082915 |
| C24 | C26 | 1.387715 |
| C25 | H44 | 1.082652 |
| C25 | C27 | 1.387590 |
| C26 | H45 | 1.081559 |
| C26 | C28 | 1.388475 |
| C27 | H46 | 1.082015 |
| C27 | C28 | 1.387807 |
| C28 | H47 | 1.081661 |
Solvation input
| CPCM Dielectric | -0.03731469Eh |
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 | -2050.67204444 | Eh |
| Nuclear Repulsion | 2916.52934230 | Eh |
| Electronic Energy | -4967.20138675 | Eh |
| One Electron Energy | -8608.31773185 | Eh |
| Two Electron Energy | 3641.11634510 | Eh |
| Potential Energy | -4095.12567066 | Eh |
| Kinetic Energy | 2044.45362621 | Eh |
| Virial Ratio | 2.00304160 | |
| Dispersion correction | -0.027928573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.63588 | -5.93587 | -1.29999 |
| y | -15.37511 | 14.15646 | -1.21865 |
| z | -9.74446 | 10.06013 | 0.31566 |
| μ [Debye] | 4.59970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67204444 | Eh |
| Final Single Point Energy | -2050.69997302 | |
| CPCM Dielectric | -0.03731469 | Eh |
| Nuclear Repulsion | 2916.5293423 | Eh |
| Dispersion correction | -0.027928573 | Eh |
Report data
This HTML file
