Assignment 11
1) Which of the following is a characteristic of implicit solvation models?
a) They represent solvent molecules explicitly.
b) They treat the solvent as a continuous polarizable medium.
c) They use molecular dynamics to track each solvent molecule.
d) They require specific coordinates of every solvent atom.
Answer: They treat the solvent as a continuous polarizable medium.
2) Advantages of explicit solvation models include:
a) Accurate representation of hydrogen bonding and specific solute-solvent
interactions.
b) Faster convergence due to reduced solvent degrees of freedom.
c) Ability to capture solvent dynamics and local interactions.
d) Simpler mathematical modelling compared to implicit solvation models.
Answer: Accurate representation of hydrogen bonding and specific solute-solvent
interactions; Ability to capture solvent dynamics and local interactions.
3) In implicit solvation models, what is the effect of polarization induced by the solute
on the solvent?
a) It has no effect and is ignored.
b) It induces a repulsion that reduces solvent accessibility.
c) It acts back on the solute and changes its wavefunction.
d) It causes a phase change in the solvent from liquid to vapor.
Answer: It acts back on the solute and changes its wavefunction.
4) In ORCA, when point charges are used to describe polarization charges in C-PCM,
the cavity can be generated using which of the following algorithm:
a) GEPOL algorithm
b) Newton’s iterative scheme
c) Solvent-Excluding Surface (SES)
d) Solvent-Accessible Surface (SAS)
Answer: GEPOL algorithm; Solvent-Excluding Surface (SES); Solvent-Accessible
Surface (SAS)
5) The molecular-shaped cavity in solvation models is created based on:
a) A fixed spherical approximation for simplicity.
b) A quantum chemical electron density plot.
c) An ellipsoid that fits the solute molecule’s dimensions.
d) Van der Waals radii of all atoms in the solute.
Answer: Van der Waals radii of all atoms in the solute.
6) In C-PCM, which types of solvation contributions can be modelled when calculating
the free energy of solvation?
a) Electrostatic contributions
b) Non-electrostatic contributions (e.g., cavitation energy)
c) Thermal energy of solvent evaporation
d) Entropic contributions due to solute folding
Answer: Electrostatic contributions; non-electrostatic contributions (e.g., cavitation
energy)
1
7) In the equation G = |Hˆ 0 | + ˆ , what does Ĥ 0 and V̂ represent
|V|
2
respectively?
a) The Hamiltonian of the solvent in vacuum, Kinetic energy of the solute.
b) The Hamiltonian of polarization charges, non-electrostatic interaction between the
solute and solvent.
c) The vacuum Hamiltonian of the solute, electrostatic interaction between the solute
and solvent.
d) The Hamiltonian of solute-solvent explicit interactions, Solvent density
fluctuations.
Answer: The vacuum Hamiltonian of the solute, electrostatic interaction between the
solute and solvent.
8) Which of the following are key descriptors used in the SMD solvation model?
a) Boiling point and melting point of the solvent
b) Dielectric constant, refractive index, bulk surface tension, acidity, and basicity
parameters
c) Atomic masses and bond lengths of the solute
d) Solvent viscosity and molecular shape
Answer: Dielectric constant, refractive index, bulk surface tension, acidity, and
basicity parameters
9) Which aspects of LR-CPCM theory differentiate it from simple CPCM models?
a) It handles solvation effects in both ground and excited states.
b) It introduces additional terms Gia , jb in the equations to account for excited state
solvation
c) It is limited to gas-phase systems only.
d) It models solvent molecules explicitly instead of treating them as a dielectric
medium
Answer: It handles solvation effects in both ground and excited states; It introduces
additional terms Gia , jb in the equations to account for excited state solvation.
10) In the ORCA Solvator, solvent molecules are placed with which primary objective?
a) To minimize dispersion interactions
b) To maximize electrostatic interactions and place molecules close to the solute
c) To create a vacuum shell around the solute
d) To optimize the kinetic energy of the solvent molecules
Answer: To maximize electrostatic interactions and place molecules close to the
solute
