decomposition analysis result terms

[John]

Hi, 

Pls, does "pol" stand for the polar contribution of solvation energy and "sas" for solvent accessible surface area (non-polar contribution) in decomposition analysis result?

Also, why are "eel" electrostatic contribution and "pol" values always the polar opposites, that is, if one value is positive, the other is negative and vice versa? Thank you.

[marioe911116]

Hi, 

Pls, does "pol" stand for the polar contribution of solvation energy and "sas" for solvent accessible surface area (non-polar contribution) in decomposition analysis result?

Yes, that's correct...

Also, why are "eel" electrostatic contribution and "pol" values always the polar opposites, that is, if one value is positive, the other is negative and vice versa? Thank you.

In general, the electrostatic energy is negative because it represents the attractive or repulsive interactions between charged particles. When two oppositely charged particles come close together, they attract each other, resulting in a negative energy contribution. On the other hand, when two particles with the same charge come close together, they repel each other, resulting in a positive energy contribution. Since most molecular systems have a net charge of zero, the overall electrostatic energy is typically negative.

The polar solvation energy, on the other hand, is positive because it represents the energy required to create a cavity in the solvent around the solute molecule. This energy is positive because it is unfavorable for the solvent to form a cavity, which disrupts the solvent structure. The polar solvation energy also includes the energy required to desolvate charged or polar groups in the solute molecule, which further contributes to its positive value.

hope this helps!

[Alao, John-Paul]

Thanks for the detailed explanation, well appreciated sir. 

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