GENERAL INFO
| Title: | Cypermethrin_zeta_CONF127_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420954 |
| 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 | 1.719851 |
| Cl2 | C14 | 1.718811 |
| O3 | C13 | 1.347745 |
| O3 | C15 | 1.420977 |
| O4 | C13 | 1.205889 |
| O5 | C20 | 1.367804 |
| O5 | C23 | 1.373637 |
| N6 | C17 | 1.149920 |
| C7 | C8 | 1.485434 |
| C7 | C10 | 1.507938 |
| C7 | C11 | 1.509030 |
| C7 | C9 | 1.522653 |
| C8 | C12 | 1.478414 |
| C8 | H29 | 1.087143 |
| C8 | C9 | 1.519386 |
| C9 | H30 | 1.083575 |
| C9 | C13 | 1.466008 |
| C10 | H32 | 1.091159 |
| C10 | H31 | 1.090667 |
| C10 | H33 | 1.087308 |
| C11 | H36 | 1.091314 |
| C11 | H35 | 1.090120 |
| C11 | H34 | 1.090677 |
| C12 | H37 | 1.083568 |
| C12 | C14 | 1.325079 |
| C15 | C16 | 1.513224 |
| C15 | H38 | 1.092926 |
| C15 | C17 | 1.466141 |
| C16 | C19 | 1.391332 |
| C16 | C18 | 1.386074 |
| C18 | H39 | 1.083056 |
| C18 | C20 | 1.389582 |
| C19 | H40 | 1.082178 |
| C19 | C21 | 1.385364 |
| C20 | C22 | 1.386263 |
| C21 | C22 | 1.386802 |
| C21 | H41 | 1.081733 |
| C22 | H42 | 1.082333 |
| C23 | C25 | 1.387259 |
| C23 | C24 | 1.389785 |
| C24 | H43 | 1.082925 |
| C24 | C26 | 1.387847 |
| C25 | H44 | 1.082584 |
| C25 | C27 | 1.387526 |
| C26 | C28 | 1.388671 |
| C26 | H45 | 1.082072 |
| C27 | H46 | 1.082037 |
| C27 | C28 | 1.387917 |
| C28 | H47 | 1.081714 |
Solvation input
| CPCM Dielectric | -0.03721481Eh |
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 | -2050.66933162 | Eh |
| Nuclear Repulsion | 2869.73202129 | Eh |
| Electronic Energy | -4920.40135292 | Eh |
| One Electron Energy | -8516.08817834 | Eh |
| Two Electron Energy | 3595.68682543 | Eh |
| Potential Energy | -4095.14697832 | Eh |
| Kinetic Energy | 2044.47764670 | Eh |
| Virial Ratio | 2.00302849 | |
| Dispersion correction | -0.026773937 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.81978 | 4.60010 | -0.21968 |
| y | -0.19347 | 2.13801 | 1.94453 |
| z | -24.79192 | 26.06684 | 1.27493 |
| μ [Debye] | 5.93656 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66933162 | Eh |
| Final Single Point Energy | -2050.69610556 | |
| CPCM Dielectric | -0.03721481 | Eh |
| Nuclear Repulsion | 2869.73202129 | Eh |
| Dispersion correction | -0.026773937 | Eh |
Report data
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