GENERAL INFO
| Title: | Cypermethrin_zeta_CONF320_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420900 |
| 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 | 1.719574 |
| Cl2 | C14 | 1.719963 |
| O3 | C13 | 1.346105 |
| O3 | C15 | 1.416159 |
| O4 | C13 | 1.205646 |
| O5 | C20 | 1.367368 |
| O5 | C23 | 1.375749 |
| N6 | C17 | 1.150234 |
| C7 | C8 | 1.488581 |
| C7 | C9 | 1.525793 |
| C7 | C10 | 1.507963 |
| C7 | C11 | 1.508492 |
| C8 | C12 | 1.479728 |
| C8 | H29 | 1.087395 |
| C8 | C9 | 1.509654 |
| C9 | C13 | 1.467578 |
| C9 | H30 | 1.083909 |
| C10 | H31 | 1.091492 |
| C10 | H33 | 1.091580 |
| C10 | H32 | 1.087811 |
| C11 | H35 | 1.091050 |
| C11 | H34 | 1.091691 |
| C11 | H36 | 1.090494 |
| C12 | C14 | 1.324930 |
| C12 | H37 | 1.084056 |
| C15 | C17 | 1.463581 |
| C15 | H38 | 1.095439 |
| C15 | C16 | 1.513662 |
| C16 | C19 | 1.388878 |
| C16 | C18 | 1.386697 |
| C18 | C20 | 1.388913 |
| C18 | H39 | 1.083569 |
| C19 | H40 | 1.081936 |
| C19 | C21 | 1.387066 |
| C20 | C22 | 1.387460 |
| C21 | C22 | 1.386169 |
| C21 | H41 | 1.081592 |
| C22 | H42 | 1.082413 |
| C23 | C24 | 1.389489 |
| C23 | C25 | 1.386325 |
| C24 | H43 | 1.082942 |
| C24 | C26 | 1.386889 |
| C25 | C27 | 1.388410 |
| C25 | H44 | 1.082595 |
| C26 | H45 | 1.082171 |
| C26 | C28 | 1.389395 |
| C27 | C28 | 1.387874 |
| C27 | H46 | 1.082130 |
| C28 | H47 | 1.081744 |
Solvation input
| CPCM Dielectric | -0.03694444Eh |
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 | -2050.67043078 | Eh |
| Nuclear Repulsion | 2722.72523324 | Eh |
| Electronic Energy | -4773.39566402 | Eh |
| One Electron Energy | -8221.13148715 | Eh |
| Two Electron Energy | 3447.73582313 | Eh |
| Potential Energy | -4095.13598929 | Eh |
| Kinetic Energy | 2044.46555851 | Eh |
| Virial Ratio | 2.00303496 | |
| Dispersion correction | -0.024644620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.09682 | -23.42048 | 0.67634 |
| y | -21.14437 | 21.77853 | 0.63416 |
| z | -13.70108 | 12.01381 | -1.68727 |
| μ [Debye] | 4.89351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67043078 | Eh |
| Final Single Point Energy | -2050.6950754 | |
| CPCM Dielectric | -0.03694444 | Eh |
| Nuclear Repulsion | 2722.72523324 | Eh |
| Dispersion correction | -0.024644620 | Eh |
Report data
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