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Practical 4 - Optimization Using ORCA

The document outlines a practical exercise in computational chemistry focused on geometry optimization of polyatomic molecules using the ORCA software. The aim is to perform energy minimization to achieve the most stable molecular structure, referred to as 'Optimized geometry'. Results include the optimized energies for H2O, Ethylene, Nitro-Benzene, and Dimethyl Ether.

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49 views2 pages

Practical 4 - Optimization Using ORCA

The document outlines a practical exercise in computational chemistry focused on geometry optimization of polyatomic molecules using the ORCA software. The aim is to perform energy minimization to achieve the most stable molecular structure, referred to as 'Optimized geometry'. Results include the optimized energies for H2O, Ethylene, Nitro-Benzene, and Dimethyl Ether.

Uploaded by

dang2342
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as DOCX, PDF, TXT or read online on Scribd

School of Advanced Sciences and Languages, Chemistry

Introduction to Computational Chemistry


Name: Kartikey Singh Branch: CSE Core
Registration Number: 24BCE11116 Duration: 90 min.

Practical 4: Geometry Optimization of Polyatomic Molecules Using ORCA


Aim
To perform energy minimization of diatomic molecules using a quantum mechanical method.

Theory:
The energy minimization is a way to get the stable structure of molecule which is the
main aim of computational chemistry. The resultant molecular structure is refereed as
“Optimized geometry”. Here, we mainly do the minimization of energy as the function
of nuclear coordinate.
Let us take the Energy (E) is a function of cartesian coordinate (‘x,y,z’) of a given
molecular structure i.e;, E (xyz), and represented as E(Q). As the geometry changes its
energy also varies. We change the geometry of the molecule is such a way that energy
gets minimum. This will be the most stable structure, and known as “Optimized
geometry”.
Mathematically,
We do the following operations:
∂ E(Q)
=0
∂Q
And,
2
∂ E (Q )
>0
∂Q
Results:
Draw these molecules and optimize it. Report the optimized energy.

S. No. Molecule Optimized Energy (Hartree)

1 H2O -75.96012303321
2 Ethyelene -78.038732899580

3 Nitro-Benzene -433.830665377976

4 Dimethyl Ether -153.950080673075

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