GENERAL INFO
| Title: | Cypermethrin_theta_CONF209_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421353 |
| 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 | 1.719766 |
| Cl2 | C14 | 1.719865 |
| O3 | C15 | 1.422759 |
| O3 | C13 | 1.345404 |
| O4 | C13 | 1.206034 |
| O5 | C23 | 1.374715 |
| O5 | C20 | 1.366566 |
| N6 | C17 | 1.150292 |
| C7 | C10 | 1.507457 |
| C7 | C8 | 1.488959 |
| C7 | C9 | 1.526495 |
| C7 | C11 | 1.508453 |
| C8 | H29 | 1.087373 |
| C8 | C9 | 1.510717 |
| C8 | C12 | 1.479440 |
| C9 | H30 | 1.083660 |
| C9 | C13 | 1.468146 |
| C10 | H32 | 1.090964 |
| C10 | H31 | 1.091646 |
| C10 | H33 | 1.087090 |
| C11 | H35 | 1.091259 |
| C11 | H36 | 1.090086 |
| C11 | H34 | 1.091243 |
| C12 | H37 | 1.084017 |
| C12 | C14 | 1.324848 |
| C15 | C16 | 1.509821 |
| C15 | C17 | 1.462288 |
| C15 | H38 | 1.094572 |
| C16 | C19 | 1.386232 |
| C16 | C18 | 1.390004 |
| C18 | H39 | 1.083982 |
| C18 | C20 | 1.386924 |
| C19 | H40 | 1.082268 |
| C19 | C21 | 1.387838 |
| C20 | C22 | 1.390163 |
| C21 | C22 | 1.384634 |
| C21 | H41 | 1.081574 |
| C22 | H42 | 1.082467 |
| C23 | C25 | 1.386856 |
| C23 | C24 | 1.389593 |
| C24 | C26 | 1.387341 |
| C24 | H43 | 1.083337 |
| C25 | H44 | 1.082647 |
| C25 | C27 | 1.387922 |
| C26 | H45 | 1.082407 |
| C26 | C28 | 1.388850 |
| C27 | C28 | 1.387838 |
| C27 | H46 | 1.082045 |
| C28 | H47 | 1.081720 |
Solvation input
| CPCM Dielectric | -0.03732934Eh |
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 | -2050.67091554 | Eh |
| Nuclear Repulsion | 2828.45981323 | Eh |
| Electronic Energy | -4879.13072877 | Eh |
| One Electron Energy | -8432.14824896 | Eh |
| Two Electron Energy | 3553.01752019 | Eh |
| Potential Energy | -4095.14297451 | Eh |
| Kinetic Energy | 2044.47205896 | Eh |
| Virial Ratio | 2.00303201 | |
| Dispersion correction | -0.026683653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.43577 | 0.81856 | 1.25432 |
| y | 25.30495 | -25.50464 | -0.19969 |
| z | 27.09091 | -24.80697 | 2.28394 |
| μ [Debye] | 6.64261 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67091554 | Eh |
| Final Single Point Energy | -2050.6975992 | |
| CPCM Dielectric | -0.03732934 | Eh |
| Nuclear Repulsion | 2828.45981323 | Eh |
| Dispersion correction | -0.026683653 | Eh |
Report data
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