GENERAL INFO
| Title: | Cypermethrin_beta_CONF221_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421787 |
| 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 | 1.721265 |
| Cl2 | C14 | 1.722308 |
| O3 | C15 | 1.425887 |
| O3 | C13 | 1.343273 |
| O4 | C13 | 1.205286 |
| O5 | C20 | 1.364244 |
| O5 | C23 | 1.379032 |
| N6 | C17 | 1.149960 |
| C7 | C9 | 1.516725 |
| C7 | C10 | 1.508330 |
| C7 | C11 | 1.508329 |
| C7 | C8 | 1.502129 |
| C8 | C9 | 1.514255 |
| C8 | H29 | 1.083944 |
| C8 | C12 | 1.467399 |
| C9 | H30 | 1.084023 |
| C9 | C13 | 1.472270 |
| C10 | H32 | 1.091102 |
| C10 | H31 | 1.091254 |
| C10 | H33 | 1.088029 |
| C11 | H36 | 1.091120 |
| C11 | H35 | 1.088958 |
| C11 | H34 | 1.090782 |
| C12 | H37 | 1.083207 |
| C12 | C14 | 1.326641 |
| C15 | C17 | 1.463102 |
| C15 | H38 | 1.094195 |
| C15 | C16 | 1.508889 |
| C16 | C18 | 1.389240 |
| C16 | C19 | 1.388949 |
| C18 | H39 | 1.082404 |
| C18 | C20 | 1.389048 |
| C19 | C21 | 1.386812 |
| C19 | H40 | 1.082913 |
| C20 | C22 | 1.390081 |
| C21 | H41 | 1.081629 |
| C21 | C22 | 1.384752 |
| C22 | H42 | 1.082510 |
| C23 | C25 | 1.387618 |
| C23 | C24 | 1.384821 |
| C24 | H43 | 1.082464 |
| C24 | C26 | 1.388982 |
| C25 | H44 | 1.082789 |
| C25 | C27 | 1.387187 |
| C26 | H45 | 1.081820 |
| C26 | C28 | 1.387476 |
| C27 | C28 | 1.389257 |
| C27 | H46 | 1.081876 |
| C28 | H47 | 1.081731 |
Solvation input
| CPCM Dielectric | -0.03625829Eh |
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 | -2050.67292062 | Eh |
| Nuclear Repulsion | 2720.87842525 | Eh |
| Electronic Energy | -4771.55134587 | Eh |
| One Electron Energy | -8217.47629983 | Eh |
| Two Electron Energy | 3445.92495396 | Eh |
| Potential Energy | -4095.13393109 | Eh |
| Kinetic Energy | 2044.46101047 | Eh |
| Virial Ratio | 2.00303841 | |
| Dispersion correction | -0.023018973 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.18535 | -15.74499 | -0.55964 |
| y | -2.06523 | 1.58877 | -0.47646 |
| z | 21.72389 | -21.41891 | 0.30499 |
| μ [Debye] | 2.02264 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.67292062 | Eh |
| Final Single Point Energy | -2050.69593959 | |
| CPCM Dielectric | -0.03625829 | Eh |
| Nuclear Repulsion | 2720.87842525 | Eh |
| Dispersion correction | -0.023018973 | Eh |
Report data
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