GENERAL INFO
| Title: | Cypermethrin_theta_CONF14_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/457816 |
| 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 | 1.720954 |
| Cl2 | C14 | 1.723275 |
| O3 | C15 | 1.416285 |
| O3 | C13 | 1.338889 |
| O4 | C13 | 1.206718 |
| O5 | C20 | 1.365923 |
| O5 | C23 | 1.372238 |
| N6 | C17 | 1.150262 |
| C7 | C8 | 1.498203 |
| C7 | C11 | 1.509987 |
| C7 | C9 | 1.517223 |
| C7 | C10 | 1.508996 |
| C8 | H29 | 1.082938 |
| C8 | C12 | 1.466201 |
| C8 | C9 | 1.522859 |
| C9 | H30 | 1.083906 |
| C9 | C13 | 1.471978 |
| C10 | H33 | 1.091131 |
| C10 | H32 | 1.087136 |
| C10 | H31 | 1.091277 |
| C11 | H36 | 1.089245 |
| C11 | H35 | 1.090839 |
| C11 | H34 | 1.091281 |
| C12 | C14 | 1.327348 |
| C12 | H37 | 1.083376 |
| C15 | H38 | 1.094904 |
| C15 | C17 | 1.463939 |
| C15 | C16 | 1.512616 |
| C16 | C19 | 1.386530 |
| C16 | C18 | 1.390712 |
| C18 | H39 | 1.083314 |
| C18 | C20 | 1.387909 |
| C19 | H40 | 1.082358 |
| C19 | C21 | 1.387562 |
| C20 | C22 | 1.390130 |
| C21 | H41 | 1.081561 |
| C21 | C22 | 1.384335 |
| C22 | H42 | 1.082407 |
| C23 | C24 | 1.388578 |
| C23 | C25 | 1.389157 |
| C24 | C26 | 1.385919 |
| C24 | H43 | 1.082748 |
| C25 | C27 | 1.388642 |
| C25 | H44 | 1.082353 |
| C26 | H45 | 1.082079 |
| C26 | C28 | 1.388248 |
| C27 | C28 | 1.387955 |
| C27 | H46 | 1.082179 |
| C28 | H47 | 1.081738 |
Solvation input
| CPCM Dielectric | -0.03722390Eh |
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 | -2050.66987437 | Eh |
| Nuclear Repulsion | 2912.28650411 | Eh |
| Electronic Energy | -4962.95637848 | Eh |
| One Electron Energy | -8600.09072722 | Eh |
| Two Electron Energy | 3637.13434874 | Eh |
| Potential Energy | -4095.12693595 | Eh |
| Kinetic Energy | 2044.45706158 | Eh |
| Virial Ratio | 2.00303886 | |
| Dispersion correction | -0.027375436 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.40198 | 12.69632 | 0.29435 |
| y | -11.88989 | 10.77401 | -1.11587 |
| z | -3.77133 | 4.40095 | 0.62962 |
| μ [Debye] | 3.34151 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.66987437 | Eh |
| Final Single Point Energy | -2050.69724981 | |
| CPCM Dielectric | -0.0372239 | Eh |
| Nuclear Repulsion | 2912.28650411 | Eh |
| Dispersion correction | -0.027375436 | Eh |
Report data
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