GENERAL INFO
| Title: | Cypermethrin_theta_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421314 |
| 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 | 1.721788 |
| Cl2 | C14 | 1.722162 |
| O3 | C15 | 1.420342 |
| O3 | C13 | 1.345859 |
| O4 | C13 | 1.204568 |
| O5 | C20 | 1.366343 |
| O5 | C23 | 1.374246 |
| N6 | C17 | 1.150278 |
| C7 | C9 | 1.518749 |
| C7 | C11 | 1.508434 |
| C7 | C8 | 1.504930 |
| C7 | C10 | 1.509010 |
| C8 | C9 | 1.509322 |
| C8 | C12 | 1.467858 |
| C8 | H29 | 1.084028 |
| C9 | H30 | 1.084435 |
| C9 | C13 | 1.472011 |
| C10 | H32 | 1.091701 |
| C10 | H31 | 1.087939 |
| C10 | H33 | 1.091284 |
| C11 | H34 | 1.091090 |
| C11 | H35 | 1.089066 |
| C11 | H36 | 1.091374 |
| C12 | C14 | 1.326845 |
| C12 | H37 | 1.083621 |
| C15 | H38 | 1.095196 |
| C15 | C17 | 1.463121 |
| C15 | C16 | 1.512961 |
| C16 | C18 | 1.388122 |
| C16 | C19 | 1.386583 |
| C18 | C20 | 1.385877 |
| C18 | H39 | 1.083349 |
| C19 | H40 | 1.082274 |
| C19 | C21 | 1.387872 |
| C20 | C22 | 1.390343 |
| C21 | C22 | 1.385842 |
| C21 | H41 | 1.081596 |
| C22 | H42 | 1.082129 |
| C23 | C24 | 1.389044 |
| C23 | C25 | 1.386611 |
| C24 | C26 | 1.387228 |
| C24 | H43 | 1.082842 |
| C25 | H44 | 1.082587 |
| C25 | C27 | 1.388192 |
| C26 | H45 | 1.082010 |
| C26 | C28 | 1.389150 |
| C27 | H46 | 1.082103 |
| C27 | C28 | 1.387861 |
| C28 | H47 | 1.081745 |
Solvation input
| CPCM Dielectric | -0.03738111Eh |
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 | -2050.67211185 | Eh |
| Nuclear Repulsion | 2716.28480386 | Eh |
| Electronic Energy | -4766.95691571 | Eh |
| One Electron Energy | -8207.96538123 | Eh |
| Two Electron Energy | 3441.00846552 | Eh |
| Potential Energy | -4095.13027776 | Eh |
| Kinetic Energy | 2044.45816590 | Eh |
| Virial Ratio | 2.00303941 | |
| Dispersion correction | -0.024764560 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.40545 | 2.16322 | 0.75777 |
| y | 42.12148 | -40.80905 | 1.31243 |
| z | 3.05797 | -2.22279 | 0.83518 |
| μ [Debye] | 4.39827 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67211185 | Eh |
| Final Single Point Energy | -2050.69687641 | |
| CPCM Dielectric | -0.03738111 | Eh |
| Nuclear Repulsion | 2716.28480386 | Eh |
| Dispersion correction | -0.024764560 | Eh |
Report data
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