GENERAL INFO
| Title: | Cypermethrin_beta_CONF2_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421799 |
| 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 | 1.720560 |
| Cl2 | C14 | 1.720551 |
| O3 | C15 | 1.413258 |
| O3 | C13 | 1.343296 |
| O4 | C13 | 1.206637 |
| O5 | C20 | 1.368348 |
| O5 | C23 | 1.374164 |
| N6 | C17 | 1.150022 |
| C7 | C10 | 1.508890 |
| C7 | C8 | 1.496511 |
| C7 | C9 | 1.518485 |
| C7 | C11 | 1.509697 |
| C8 | C12 | 1.469726 |
| C8 | H29 | 1.083584 |
| C8 | C9 | 1.522403 |
| C9 | H30 | 1.084036 |
| C9 | C13 | 1.471172 |
| C10 | H32 | 1.087243 |
| C10 | H33 | 1.091037 |
| C10 | H31 | 1.091087 |
| C11 | H36 | 1.091293 |
| C11 | H34 | 1.090817 |
| C11 | H35 | 1.089126 |
| C12 | C14 | 1.327099 |
| C12 | H37 | 1.083204 |
| C15 | C16 | 1.517618 |
| C15 | H38 | 1.093496 |
| C15 | C17 | 1.468097 |
| C16 | C19 | 1.389380 |
| C16 | C18 | 1.387676 |
| C18 | C20 | 1.387818 |
| C18 | H39 | 1.082998 |
| C19 | C21 | 1.386707 |
| C19 | H40 | 1.082573 |
| C20 | C22 | 1.386034 |
| C21 | C22 | 1.385949 |
| C21 | H41 | 1.081581 |
| C22 | H42 | 1.082297 |
| C23 | C24 | 1.389974 |
| C23 | C25 | 1.388332 |
| C24 | H43 | 1.082104 |
| C24 | C26 | 1.388877 |
| C25 | H44 | 1.082725 |
| C25 | C27 | 1.386129 |
| C26 | H45 | 1.082225 |
| C26 | C28 | 1.387148 |
| C27 | C28 | 1.388491 |
| C27 | H46 | 1.081925 |
| C28 | H47 | 1.081357 |
Solvation input
| CPCM Dielectric | -0.03953092Eh |
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 | -2050.66880480 | Eh |
| Nuclear Repulsion | 3001.25327467 | Eh |
| Electronic Energy | -5051.92207947 | Eh |
| One Electron Energy | -8777.97209156 | Eh |
| Two Electron Energy | 3726.05001209 | Eh |
| Potential Energy | -4095.12475693 | Eh |
| Kinetic Energy | 2044.45595213 | Eh |
| Virial Ratio | 2.00303888 | |
| Dispersion correction | -0.031694357 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.57293 | -5.12767 | -1.55474 |
| y | -12.91885 | 12.49842 | -0.42044 |
| z | -13.36682 | 14.52818 | 1.16135 |
| μ [Debye] | 5.04708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6688048 | Eh |
| Final Single Point Energy | -2050.70049916 | |
| CPCM Dielectric | -0.03953092 | Eh |
| Nuclear Repulsion | 3001.25327467 | Eh |
| Dispersion correction | -0.031694357 | Eh |
Report data
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