GENERAL INFO
| Title: | Cypermethrin_beta_CONF7_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457480 |
| 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 | 1.721071 |
| Cl2 | C14 | 1.721727 |
| O3 | C13 | 1.347632 |
| O3 | C15 | 1.415348 |
| O4 | C13 | 1.204740 |
| O5 | C20 | 1.370832 |
| O5 | C23 | 1.374451 |
| N6 | C17 | 1.149935 |
| C7 | C9 | 1.517720 |
| C7 | C10 | 1.507614 |
| C7 | C8 | 1.501668 |
| C7 | C11 | 1.508472 |
| C8 | H29 | 1.084669 |
| C8 | C9 | 1.513109 |
| C8 | C12 | 1.470232 |
| C9 | H30 | 1.084175 |
| C9 | C13 | 1.470674 |
| C10 | H33 | 1.087560 |
| C10 | H32 | 1.091020 |
| C10 | H31 | 1.091236 |
| C11 | H35 | 1.091035 |
| C11 | H36 | 1.089226 |
| C11 | H34 | 1.091178 |
| C12 | C14 | 1.325795 |
| C12 | H37 | 1.083543 |
| C15 | C16 | 1.515804 |
| C15 | C17 | 1.463934 |
| C15 | H38 | 1.095864 |
| C16 | C19 | 1.390155 |
| C16 | C18 | 1.384633 |
| C18 | H39 | 1.082843 |
| C18 | C20 | 1.388891 |
| C19 | H40 | 1.083045 |
| C19 | C21 | 1.385311 |
| C20 | C22 | 1.384960 |
| C21 | C22 | 1.388101 |
| C21 | H41 | 1.081686 |
| C22 | H42 | 1.082241 |
| C23 | C25 | 1.387514 |
| C23 | C24 | 1.390459 |
| C24 | H43 | 1.082590 |
| C24 | C26 | 1.387320 |
| C25 | H44 | 1.082660 |
| C25 | C27 | 1.388056 |
| C26 | C28 | 1.388422 |
| C26 | H45 | 1.082056 |
| C27 | H46 | 1.082095 |
| C27 | C28 | 1.388070 |
| C28 | H47 | 1.081713 |
Solvation input
| CPCM Dielectric | -0.03670024Eh |
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 | -2050.67268658 | Eh |
| Nuclear Repulsion | 2897.07229124 | Eh |
| Electronic Energy | -4947.74497782 | Eh |
| One Electron Energy | -8569.36141974 | Eh |
| Two Electron Energy | 3621.61644192 | Eh |
| Potential Energy | -4095.12296251 | Eh |
| Kinetic Energy | 2044.45027593 | Eh |
| Virial Ratio | 2.00304356 | |
| Dispersion correction | -0.028594225 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.86516 | -13.61295 | -0.74779 |
| y | -10.93694 | 10.14992 | -0.78702 |
| z | 0.45328 | 0.08445 | 0.53773 |
| μ [Debye] | 3.07940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67268658 | Eh |
| Final Single Point Energy | -2050.70128081 | |
| CPCM Dielectric | -0.03670024 | Eh |
| Nuclear Repulsion | 2897.07229124 | Eh |
| Dispersion correction | -0.028594225 | Eh |
Report data
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