GENERAL INFO
| Title: | Cypermethrin_theta_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421351 |
| 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 | 1.720523 |
| Cl2 | C14 | 1.721722 |
| O3 | C15 | 1.414817 |
| O3 | C13 | 1.348150 |
| O4 | C13 | 1.204369 |
| O5 | C23 | 1.375266 |
| O5 | C20 | 1.368977 |
| N6 | C17 | 1.150074 |
| C7 | C8 | 1.500011 |
| C7 | C10 | 1.509560 |
| C7 | C9 | 1.515442 |
| C7 | C11 | 1.509403 |
| C8 | H29 | 1.084271 |
| C8 | C9 | 1.520650 |
| C8 | C12 | 1.467432 |
| C9 | H30 | 1.083582 |
| C9 | C13 | 1.469477 |
| C10 | H33 | 1.091203 |
| C10 | H32 | 1.090853 |
| C10 | H31 | 1.087120 |
| C11 | H35 | 1.091205 |
| C11 | H36 | 1.091211 |
| C11 | H34 | 1.088884 |
| C12 | C14 | 1.326482 |
| C12 | H37 | 1.083516 |
| C15 | C16 | 1.514173 |
| C15 | C17 | 1.464198 |
| C15 | H38 | 1.095078 |
| C16 | C19 | 1.388675 |
| C16 | C18 | 1.387685 |
| C18 | H39 | 1.082810 |
| C18 | C20 | 1.389145 |
| C19 | H40 | 1.082694 |
| C19 | C21 | 1.386269 |
| C20 | C22 | 1.387054 |
| C21 | C22 | 1.386434 |
| C21 | H41 | 1.081484 |
| C22 | H42 | 1.082214 |
| C23 | C24 | 1.386817 |
| C23 | C25 | 1.389292 |
| C24 | C26 | 1.388301 |
| C24 | H43 | 1.082484 |
| C25 | H44 | 1.082974 |
| C25 | C27 | 1.387472 |
| C26 | H45 | 1.082057 |
| C26 | C28 | 1.387840 |
| C27 | H46 | 1.082071 |
| C27 | C28 | 1.388936 |
| C28 | H47 | 1.081727 |
Solvation input
| CPCM Dielectric | -0.03714402Eh |
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 | -2050.67212554 | Eh |
| Nuclear Repulsion | 2788.61024220 | Eh |
| Electronic Energy | -4839.28236774 | Eh |
| One Electron Energy | -8351.94285980 | Eh |
| Two Electron Energy | 3512.66049206 | Eh |
| Potential Energy | -4095.12938195 | Eh |
| Kinetic Energy | 2044.45725641 | Eh |
| Virial Ratio | 2.00303986 | |
| Dispersion correction | -0.026249467 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.08259 | 4.25978 | 1.17718 |
| y | 32.28412 | -31.40753 | 0.87659 |
| z | 16.65996 | -15.15693 | 1.50303 |
| μ [Debye] | 5.33976 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67212554 | Eh |
| Final Single Point Energy | -2050.69837501 | |
| CPCM Dielectric | -0.03714402 | Eh |
| Nuclear Repulsion | 2788.6102422 | Eh |
| Dispersion correction | -0.026249467 | Eh |
Report data
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