GENERAL INFO
| Title: | Cypermethrin_zeta_CONF377_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420889 |
| 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 | 1.720162 |
| Cl2 | C14 | 1.719263 |
| O3 | C13 | 1.344684 |
| O3 | C15 | 1.419006 |
| O4 | C13 | 1.207028 |
| O5 | C23 | 1.375049 |
| O5 | C20 | 1.367114 |
| N6 | C17 | 1.150507 |
| C7 | C9 | 1.523235 |
| C7 | C11 | 1.509156 |
| C7 | C8 | 1.486856 |
| C7 | C10 | 1.507329 |
| C8 | C9 | 1.515017 |
| C8 | C12 | 1.479121 |
| C8 | H29 | 1.087399 |
| C9 | H30 | 1.083764 |
| C9 | C13 | 1.467454 |
| C10 | H32 | 1.091195 |
| C10 | H33 | 1.087457 |
| C10 | H31 | 1.090963 |
| C11 | H34 | 1.090816 |
| C11 | H36 | 1.091358 |
| C11 | H35 | 1.090262 |
| C12 | H37 | 1.083979 |
| C12 | C14 | 1.324979 |
| C15 | H38 | 1.094301 |
| C15 | C17 | 1.469135 |
| C15 | C16 | 1.507669 |
| C16 | C18 | 1.390143 |
| C16 | C19 | 1.386207 |
| C18 | C20 | 1.385091 |
| C18 | H39 | 1.083855 |
| C19 | H40 | 1.082145 |
| C19 | C21 | 1.388733 |
| C20 | C22 | 1.391566 |
| C21 | H41 | 1.081561 |
| C21 | C22 | 1.384696 |
| C22 | H42 | 1.082239 |
| C23 | C25 | 1.386387 |
| C23 | C24 | 1.389080 |
| C24 | C26 | 1.387203 |
| C24 | H43 | 1.082930 |
| C25 | C27 | 1.388198 |
| C25 | H44 | 1.082594 |
| C26 | H45 | 1.082053 |
| C26 | C28 | 1.389065 |
| C27 | H46 | 1.082066 |
| C27 | C28 | 1.387828 |
| C28 | H47 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.03874515Eh |
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 | -2050.67121128 | Eh |
| Nuclear Repulsion | 2717.50919513 | Eh |
| Electronic Energy | -4768.18040642 | Eh |
| One Electron Energy | -8211.30262387 | Eh |
| Two Electron Energy | 3443.12221745 | Eh |
| Potential Energy | -4095.13841663 | Eh |
| Kinetic Energy | 2044.46720534 | Eh |
| Virial Ratio | 2.00303453 | |
| Dispersion correction | -0.023603202 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.29547 | -16.14938 | 0.14609 |
| y | -5.88913 | 5.85249 | -0.03663 |
| z | 24.34398 | -21.09573 | 3.24826 |
| μ [Debye] | 8.26528 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67121128 | Eh |
| Final Single Point Energy | -2050.69481449 | |
| CPCM Dielectric | -0.03874515 | Eh |
| Nuclear Repulsion | 2717.50919513 | Eh |
| Dispersion correction | -0.023603202 | Eh |
Report data
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