GENERAL INFO
| Title: | Cypermethrin_zeta_CONF53_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420872 |
| 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 | 1.721661 |
| Cl2 | C14 | 1.722550 |
| O3 | C13 | 1.343937 |
| O3 | C15 | 1.422904 |
| O4 | C13 | 1.205372 |
| O5 | C23 | 1.372782 |
| O5 | C20 | 1.365551 |
| N6 | C17 | 1.150177 |
| C7 | C8 | 1.502308 |
| C7 | C11 | 1.508492 |
| C7 | C9 | 1.517901 |
| C7 | C10 | 1.508447 |
| C8 | H29 | 1.083973 |
| C8 | C12 | 1.467459 |
| C8 | C9 | 1.513250 |
| C9 | C13 | 1.471302 |
| C9 | H30 | 1.084112 |
| C10 | H31 | 1.091044 |
| C10 | H32 | 1.087925 |
| C10 | H33 | 1.091490 |
| C11 | H34 | 1.089041 |
| C11 | H35 | 1.091236 |
| C11 | H36 | 1.090991 |
| C12 | C14 | 1.326654 |
| C12 | H37 | 1.083406 |
| C15 | C16 | 1.510625 |
| C15 | C17 | 1.463286 |
| C15 | H38 | 1.094876 |
| C16 | C19 | 1.389415 |
| C16 | C18 | 1.386338 |
| C18 | H39 | 1.082902 |
| C18 | C20 | 1.388973 |
| C19 | H40 | 1.082780 |
| C19 | C21 | 1.385908 |
| C20 | C22 | 1.388143 |
| C21 | H41 | 1.081592 |
| C21 | C22 | 1.386209 |
| C22 | H42 | 1.082421 |
| C23 | C24 | 1.388053 |
| C23 | C25 | 1.389700 |
| C24 | H43 | 1.082667 |
| C24 | C26 | 1.387174 |
| C25 | C27 | 1.388357 |
| C25 | H44 | 1.082826 |
| C26 | H45 | 1.082119 |
| C26 | C28 | 1.388251 |
| C27 | C28 | 1.388464 |
| C27 | H46 | 1.082031 |
| C28 | H47 | 1.081724 |
Solvation input
| CPCM Dielectric | -0.03660650Eh |
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 | -2050.67240621 | Eh |
| Nuclear Repulsion | 2726.64251811 | Eh |
| Electronic Energy | -4777.31492432 | Eh |
| One Electron Energy | -8228.56376939 | Eh |
| Two Electron Energy | 3451.24884507 | Eh |
| Potential Energy | -4095.12845109 | Eh |
| Kinetic Energy | 2044.45604488 | Eh |
| Virial Ratio | 2.00304059 | |
| Dispersion correction | -0.024092767 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.29139 | -17.76195 | -0.47056 |
| y | -22.70170 | 22.63941 | -0.06228 |
| z | -13.48076 | 12.00067 | -1.48008 |
| μ [Debye] | 3.95080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67240621 | Eh |
| Final Single Point Energy | -2050.69649897 | |
| CPCM Dielectric | -0.0366065 | Eh |
| Nuclear Repulsion | 2726.64251811 | Eh |
| Dispersion correction | -0.024092767 | Eh |
Report data
This HTML file
