GENERAL INFO
| Title: | Cypermethrin_theta_CONF6_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421321 |
| 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 | 1.721568 |
| Cl2 | C14 | 1.721950 |
| O3 | C13 | 1.348065 |
| O3 | C15 | 1.413831 |
| O4 | C13 | 1.204430 |
| O5 | C23 | 1.376183 |
| O5 | C20 | 1.364323 |
| N6 | C17 | 1.150055 |
| C7 | C9 | 1.519575 |
| C7 | C8 | 1.500745 |
| C7 | C10 | 1.508911 |
| C7 | C11 | 1.509016 |
| C8 | C9 | 1.514194 |
| C8 | H29 | 1.083817 |
| C8 | C12 | 1.467119 |
| C9 | H30 | 1.083972 |
| C9 | C13 | 1.470112 |
| C10 | H32 | 1.091007 |
| C10 | H31 | 1.091171 |
| C10 | H33 | 1.087718 |
| C11 | H35 | 1.091360 |
| C11 | H34 | 1.091237 |
| C11 | H36 | 1.088980 |
| C12 | C14 | 1.326661 |
| C12 | H37 | 1.083394 |
| C15 | C17 | 1.464892 |
| C15 | H38 | 1.095708 |
| C15 | C16 | 1.517575 |
| C16 | C19 | 1.388105 |
| C16 | C18 | 1.388451 |
| C18 | H39 | 1.081669 |
| C18 | C20 | 1.390813 |
| C19 | H40 | 1.083058 |
| C19 | C21 | 1.386286 |
| C20 | C22 | 1.389644 |
| C21 | C22 | 1.384575 |
| C21 | H41 | 1.081656 |
| C22 | H42 | 1.082408 |
| C23 | C24 | 1.388205 |
| C23 | C25 | 1.386009 |
| C24 | H43 | 1.082805 |
| C24 | C26 | 1.387245 |
| C25 | C27 | 1.388435 |
| C25 | H44 | 1.082462 |
| C26 | C28 | 1.389407 |
| C26 | H45 | 1.081838 |
| C27 | C28 | 1.387426 |
| C27 | H46 | 1.081954 |
| C28 | H47 | 1.081769 |
Solvation input
| CPCM Dielectric | -0.03689214Eh |
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 | -2050.67236931 | Eh |
| Nuclear Repulsion | 2811.54085028 | Eh |
| Electronic Energy | -4862.21321959 | Eh |
| One Electron Energy | -8397.85324822 | Eh |
| Two Electron Energy | 3535.64002863 | Eh |
| Potential Energy | -4095.11856329 | Eh |
| Kinetic Energy | 2044.44619398 | Eh |
| Virial Ratio | 2.00304541 | |
| Dispersion correction | -0.027367704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.87847 | 5.16110 | 1.28264 |
| y | 34.94769 | -33.74724 | 1.20045 |
| z | 7.19235 | -6.47617 | 0.71617 |
| μ [Debye] | 4.82215 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67236931 | Eh |
| Final Single Point Energy | -2050.69973701 | |
| CPCM Dielectric | -0.03689214 | Eh |
| Nuclear Repulsion | 2811.54085028 | Eh |
| Dispersion correction | -0.027367704 | Eh |
Report data
This HTML file
