GENERAL INFO
| Title: | Cypermethrin_zeta_CONF5_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420876 |
| 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 | 1.718363 |
| Cl2 | C14 | 1.719196 |
| O3 | C13 | 1.342408 |
| O3 | C15 | 1.412450 |
| O4 | C13 | 1.206007 |
| O5 | C23 | 1.375458 |
| O5 | C20 | 1.366636 |
| N6 | C17 | 1.150220 |
| C7 | C11 | 1.509241 |
| C7 | C8 | 1.489728 |
| C7 | C10 | 1.508044 |
| C7 | C9 | 1.524947 |
| C8 | C12 | 1.479732 |
| C8 | H29 | 1.087456 |
| C8 | C9 | 1.513008 |
| C9 | C13 | 1.470309 |
| C9 | H30 | 1.083708 |
| C10 | H33 | 1.091033 |
| C10 | H32 | 1.087533 |
| C10 | H31 | 1.091201 |
| C11 | H35 | 1.090995 |
| C11 | H36 | 1.090209 |
| C11 | H34 | 1.091346 |
| C12 | C14 | 1.325184 |
| C12 | H37 | 1.084371 |
| C15 | C16 | 1.516502 |
| C15 | H38 | 1.095110 |
| C15 | C17 | 1.466588 |
| C16 | C19 | 1.389710 |
| C16 | C18 | 1.386835 |
| C18 | C20 | 1.389940 |
| C18 | H39 | 1.081238 |
| C19 | C21 | 1.386125 |
| C19 | H40 | 1.082939 |
| C20 | C22 | 1.386932 |
| C21 | H41 | 1.081599 |
| C21 | C22 | 1.386126 |
| C22 | H42 | 1.082222 |
| C23 | C25 | 1.389648 |
| C23 | C24 | 1.386314 |
| C24 | C26 | 1.387438 |
| C24 | H43 | 1.082428 |
| C25 | C27 | 1.387522 |
| C25 | H44 | 1.082450 |
| C26 | H45 | 1.081767 |
| C26 | C28 | 1.387302 |
| C27 | H46 | 1.082273 |
| C27 | C28 | 1.388257 |
| C28 | H47 | 1.081454 |
Solvation input
| CPCM Dielectric | -0.03446737Eh |
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 | -2050.66704469 | Eh |
| Nuclear Repulsion | 2992.62659459 | Eh |
| Electronic Energy | -5043.29363929 | Eh |
| One Electron Energy | -8760.07972538 | Eh |
| Two Electron Energy | 3716.78608609 | Eh |
| Potential Energy | -4095.13035463 | Eh |
| Kinetic Energy | 2044.46330994 | Eh |
| Virial Ratio | 2.00303441 | |
| Dispersion correction | -0.031687928 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.29703 | -6.81379 | -1.51676 |
| y | 9.46759 | -9.62958 | -0.16199 |
| z | -17.19742 | 16.55057 | -0.64685 |
| μ [Debye] | 4.21142 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66704469 | Eh |
| Final Single Point Energy | -2050.69873262 | |
| CPCM Dielectric | -0.03446737 | Eh |
| Nuclear Repulsion | 2992.62659459 | Eh |
| Dispersion correction | -0.031687928 | Eh |
Report data
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