GENERAL INFO
| Title: | Cypermethrin_zeta_CONF349_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458285 |
| 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 | 1.719377 |
| Cl2 | C14 | 1.719991 |
| O3 | C13 | 1.345027 |
| O3 | C15 | 1.420513 |
| O4 | C13 | 1.206948 |
| O5 | C20 | 1.365445 |
| O5 | C23 | 1.374434 |
| N6 | C17 | 1.150391 |
| C7 | C9 | 1.524016 |
| C7 | C11 | 1.509389 |
| C7 | C8 | 1.487232 |
| C7 | C10 | 1.507827 |
| C8 | C9 | 1.515036 |
| C8 | C12 | 1.479098 |
| C8 | H29 | 1.087554 |
| C9 | H30 | 1.083751 |
| C9 | C13 | 1.467586 |
| C10 | H31 | 1.087288 |
| C10 | H33 | 1.091173 |
| C10 | H32 | 1.091219 |
| C11 | H35 | 1.090790 |
| C11 | H34 | 1.091261 |
| C11 | H36 | 1.090134 |
| C12 | H37 | 1.084128 |
| C12 | C14 | 1.325057 |
| C15 | C17 | 1.469255 |
| C15 | H38 | 1.093648 |
| C15 | C16 | 1.506546 |
| C16 | C18 | 1.391163 |
| C16 | C19 | 1.386080 |
| C18 | C20 | 1.386252 |
| C18 | H39 | 1.083892 |
| C19 | H40 | 1.082171 |
| C19 | C21 | 1.388809 |
| C20 | C22 | 1.391193 |
| C21 | H41 | 1.081602 |
| C21 | C22 | 1.383481 |
| C22 | H42 | 1.082679 |
| C23 | C25 | 1.389663 |
| C23 | C24 | 1.387107 |
| C24 | C26 | 1.387996 |
| C24 | H43 | 1.082981 |
| C25 | H44 | 1.082934 |
| C25 | C27 | 1.387633 |
| C26 | H45 | 1.082289 |
| C26 | C28 | 1.388281 |
| C27 | C28 | 1.389060 |
| C27 | H46 | 1.082277 |
| C28 | H47 | 1.081835 |
Solvation input
| CPCM Dielectric | -0.03783402Eh |
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 | -2050.67149093 | Eh |
| Nuclear Repulsion | 2799.44050041 | Eh |
| Electronic Energy | -4850.11199134 | Eh |
| One Electron Energy | -8375.23145084 | Eh |
| Two Electron Energy | 3525.11945950 | Eh |
| Potential Energy | -4095.13012245 | Eh |
| Kinetic Energy | 2044.45863152 | Eh |
| Virial Ratio | 2.00303888 | |
| Dispersion correction | -0.024234627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.66127 | -17.16312 | 0.49815 |
| y | 5.26746 | -4.21236 | 1.05510 |
| z | 12.38869 | -9.88486 | 2.50383 |
| μ [Debye] | 7.02133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67149093 | Eh |
| Final Single Point Energy | -2050.69572556 | |
| CPCM Dielectric | -0.03783402 | Eh |
| Nuclear Repulsion | 2799.44050041 | Eh |
| Dispersion correction | -0.024234627 | Eh |
Report data
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