GENERAL INFO
| Title: | Cypermethrin_zeta_CONF312_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420902 |
| 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 | 1.719404 |
| Cl2 | C14 | 1.719563 |
| O3 | C15 | 1.420183 |
| O3 | C13 | 1.345923 |
| O4 | C13 | 1.205716 |
| O5 | C23 | 1.372796 |
| O5 | C20 | 1.366640 |
| N6 | C17 | 1.149802 |
| C7 | C11 | 1.508773 |
| C7 | C8 | 1.488733 |
| C7 | C9 | 1.525243 |
| C7 | C10 | 1.507724 |
| C8 | C12 | 1.479290 |
| C8 | H29 | 1.087320 |
| C8 | C9 | 1.509687 |
| C9 | H30 | 1.083769 |
| C9 | C13 | 1.467902 |
| C10 | H32 | 1.088094 |
| C10 | H31 | 1.091854 |
| C10 | H33 | 1.091446 |
| C11 | H34 | 1.091681 |
| C11 | H36 | 1.090373 |
| C11 | H35 | 1.090934 |
| C12 | H37 | 1.083902 |
| C12 | C14 | 1.324595 |
| C15 | H38 | 1.094977 |
| C15 | C17 | 1.463946 |
| C15 | C16 | 1.511539 |
| C16 | C19 | 1.386125 |
| C16 | C18 | 1.388528 |
| C18 | H39 | 1.083424 |
| C18 | C20 | 1.386066 |
| C19 | H40 | 1.082261 |
| C19 | C21 | 1.387892 |
| C20 | C22 | 1.390452 |
| C21 | C22 | 1.385854 |
| C21 | H41 | 1.081558 |
| C22 | H42 | 1.082267 |
| C23 | C24 | 1.389140 |
| C23 | C25 | 1.387208 |
| C24 | H43 | 1.082613 |
| C24 | C26 | 1.387811 |
| C25 | H44 | 1.082462 |
| C25 | C27 | 1.387337 |
| C26 | H45 | 1.082063 |
| C26 | C28 | 1.388553 |
| C27 | H46 | 1.081961 |
| C27 | C28 | 1.388047 |
| C28 | H47 | 1.081594 |
Solvation input
| CPCM Dielectric | -0.03614598Eh |
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 | -2050.67047124 | Eh |
| Nuclear Repulsion | 2730.15482599 | Eh |
| Electronic Energy | -4780.82529723 | Eh |
| One Electron Energy | -8236.10733405 | Eh |
| Two Electron Energy | 3455.28203683 | Eh |
| Potential Energy | -4095.14671950 | Eh |
| Kinetic Energy | 2044.47624826 | Eh |
| Virial Ratio | 2.00302974 | |
| Dispersion correction | -0.024389389 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.33163 | 6.23486 | -1.09678 |
| y | -36.54025 | 35.87669 | -0.66356 |
| z | 23.58598 | -21.47486 | 2.11112 |
| μ [Debye] | 6.27781 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67047124 | Eh |
| Final Single Point Energy | -2050.69486063 | |
| CPCM Dielectric | -0.03614598 | Eh |
| Nuclear Repulsion | 2730.15482599 | Eh |
| Dispersion correction | -0.024389389 | Eh |
Report data
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