GENERAL INFO
| Title: | Cypermethrin_beta_CONF122_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421830 |
| 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 | 1.720856 |
| Cl2 | C14 | 1.722746 |
| O3 | C15 | 1.410558 |
| O3 | C13 | 1.348942 |
| O4 | C13 | 1.204851 |
| O5 | C20 | 1.373297 |
| O5 | C23 | 1.372907 |
| N6 | C17 | 1.150439 |
| C7 | C10 | 1.507974 |
| C7 | C11 | 1.508851 |
| C7 | C9 | 1.517995 |
| C7 | C8 | 1.499800 |
| C8 | C12 | 1.467790 |
| C8 | H29 | 1.084178 |
| C8 | C9 | 1.518195 |
| C9 | H30 | 1.083630 |
| C9 | C13 | 1.468412 |
| C10 | H31 | 1.091275 |
| C10 | H32 | 1.087287 |
| C10 | H33 | 1.091827 |
| C11 | H36 | 1.088862 |
| C11 | H34 | 1.091141 |
| C11 | H35 | 1.090960 |
| C12 | H37 | 1.083380 |
| C12 | C14 | 1.326514 |
| C15 | C16 | 1.518252 |
| C15 | H38 | 1.094222 |
| C15 | C17 | 1.470124 |
| C16 | C18 | 1.384786 |
| C16 | C19 | 1.393014 |
| C18 | C20 | 1.390851 |
| C18 | H39 | 1.083137 |
| C19 | H40 | 1.083432 |
| C19 | C21 | 1.383717 |
| C20 | C22 | 1.382729 |
| C21 | C22 | 1.388528 |
| C21 | H41 | 1.081622 |
| C22 | H42 | 1.082257 |
| C23 | C25 | 1.388765 |
| C23 | C24 | 1.389680 |
| C24 | H43 | 1.082436 |
| C24 | C26 | 1.388088 |
| C25 | H44 | 1.082736 |
| C25 | C27 | 1.386988 |
| C26 | H45 | 1.082197 |
| C26 | C28 | 1.387932 |
| C27 | C28 | 1.388821 |
| C27 | H46 | 1.082078 |
| C28 | H47 | 1.081624 |
Solvation input
| CPCM Dielectric | -0.04129547Eh |
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 | -2050.67144698 | Eh |
| Nuclear Repulsion | 2821.90082712 | Eh |
| Electronic Energy | -4872.57227410 | Eh |
| One Electron Energy | -8419.45883280 | Eh |
| Two Electron Energy | 3546.88655871 | Eh |
| Potential Energy | -4095.10979942 | Eh |
| Kinetic Energy | 2044.43835245 | Eh |
| Virial Ratio | 2.00304881 | |
| Dispersion correction | -0.027405531 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.95317 | -11.81330 | 0.13987 |
| y | 26.46137 | -26.46259 | -0.00122 |
| z | 22.67523 | -19.68393 | 2.99130 |
| μ [Debye] | 7.61160 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67144698 | Eh |
| Final Single Point Energy | -2050.69885251 | |
| CPCM Dielectric | -0.04129547 | Eh |
| Nuclear Repulsion | 2821.90082712 | Eh |
| Dispersion correction | -0.027405531 | Eh |
Report data
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