penentuan dengan metode HF DFT (gamess)

8/12/2019 penentuan dengan metode HF DFT (gamess)

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Tugas AplikomPerhitungan Energi Total dengan Gamess pada

Chemoffice

Dosen:

Dr. IGM Sanjaya., M.Si.

Oleh:

Khimayaturrosyida arfi / 12030234003 / KA 2012

Universitas Negeri Surabaya

Fakultas Matematika dan Ilmu Pengetahuan Alam

Jurusan Kimia

2014


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Penjelasan mengenai HF dan DFT

A. DFT (Density functional theory)Density functional theory (DFT)is a computationalquantum mechanical modelling

method used inphysics,chemistry andmaterials science to investigate theelectronic

structure (principally theground state) ofmany-body systems, in particular atoms,

molecules, and thecondensed phases.With this theory, the properties of a many-electron

system can be determined by usingfunctionals,i.e. functions of anotherfunction,which

in this case is the spatially dependentelectron density. Hence the name density

functional theory comes from the use of functionals of the electron density. DFT is

among the most popular and versatile methods available in condensed-matter

physics,computational physics,andcomputational chemistry.

(sumber:http://en.wikipedia.org/wiki/Density_functional_theory)

Penjelasan lain yaitu DFT merupakan salah satu dari beberapa pendekatan populer

untuk perhitunganstruktur elektronbanyak-partikel secaramekanika kuantum untuk

sistem molekul danbahan rapat. Teori Fungsi Kerapatan (DFT) adalah teorimekanika

kuantum yang digunakan dalamfisika dankimia untuk mengamati keadaan dasar dari

sistem banyak partikel. DFT adalah teori keadaan dasar dancelah pitaadalah sifat

keadaan tereksitasi. Dalam banyak kasus DFT dengan pendekatan kerapatan lokal

memberikan hasil yang memuaskan jika dibandingkan dengan data eksperimen pada daya

komputasi yang relatif rendah, ketika dibandingkan dengan cara-cara penyelesaian

masalah mekanika kuantum banyak-partikel yang lain.

(sumber:http://kimia.unnes.ac.id/kasmui/komputasi/dft.html)
http://en.wikipedia.org/wiki/Quantum_mechanicshttp://en.wikipedia.org/wiki/Physicshttp://en.wikipedia.org/wiki/Chemistryhttp://en.wikipedia.org/wiki/Materials_sciencehttp://en.wikipedia.org/wiki/Electronic_structurehttp://en.wikipedia.org/wiki/Electronic_structurehttp://en.wikipedia.org/wiki/Ground_statehttp://en.wikipedia.org/wiki/Many-body_problemhttp://en.wikipedia.org/wiki/Condensed_phasehttp://en.wikipedia.org/wiki/Functional_(mathematics)http://en.wikipedia.org/wiki/Function_(mathematics)http://en.wikipedia.org/wiki/Electronic_densityhttp://en.wikipedia.org/wiki/Computational_physicshttp://en.wikipedia.org/wiki/Computational_chemistryhttp://en.wikipedia.org/wiki/Density_functional_theoryhttp://en.wikipedia.org/wiki/Density_functional_theoryhttp://en.wikipedia.org/wiki/Density_functional_theoryhttp://id.wikipedia.org/w/index.php?title=Struktur_elektron&action=edit&redlink=1http://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/wiki/Molekulhttp://id.wikipedia.org/w/index.php?title=Bahan_rapat&action=edit&redlink=1http://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/wiki/Fisikahttp://id.wikipedia.org/wiki/Kimiahttp://id.wikipedia.org/w/index.php?title=Celah_pita&action=edit&redlink=1http://id.wikipedia.org/w/index.php?title=Celah_pita&action=edit&redlink=1http://id.wikipedia.org/w/index.php?title=Celah_pita&action=edit&redlink=1http://kimia.unnes.ac.id/kasmui/komputasi/dft.htmlhttp://kimia.unnes.ac.id/kasmui/komputasi/dft.htmlhttp://kimia.unnes.ac.id/kasmui/komputasi/dft.htmlhttp://kimia.unnes.ac.id/kasmui/komputasi/dft.htmlhttp://id.wikipedia.org/w/index.php?title=Celah_pita&action=edit&redlink=1http://id.wikipedia.org/wiki/Kimiahttp://id.wikipedia.org/wiki/Fisikahttp://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/w/index.php?title=Bahan_rapat&action=edit&redlink=1http://id.wikipedia.org/wiki/Molekulhttp://id.wikipedia.org/wiki/Mekanika_kuantumhttp://id.wikipedia.org/w/index.php?title=Struktur_elektron&action=edit&redlink=1http://en.wikipedia.org/wiki/Density_functional_theoryhttp://en.wikipedia.org/wiki/Computational_chemistryhttp://en.wikipedia.org/wiki/Computational_physicshttp://en.wikipedia.org/wiki/Electronic_densityhttp://en.wikipedia.org/wiki/Function_(mathematics)http://en.wikipedia.org/wiki/Functional_(mathematics)http://en.wikipedia.org/wiki/Condensed_phasehttp://en.wikipedia.org/wiki/Many-body_problemhttp://en.wikipedia.org/wiki/Ground_statehttp://en.wikipedia.org/wiki/Electronic_structurehttp://en.wikipedia.org/wiki/Electronic_structurehttp://en.wikipedia.org/wiki/Materials_sciencehttp://en.wikipedia.org/wiki/Chemistryhttp://en.wikipedia.org/wiki/Physicshttp://en.wikipedia.org/wiki/Quantum_mechanics


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B. HFIn computational physics and chemistry, the HartreeFock (HF) method is a method

of approximation for the determination of the wave function and the energy of a quantum

many-body system in a stationary state.

Terjemahan:Dalam fisika komputasi dan kimia, metode Hartree-Fock (HF) adalah

metode pendekatan untuk penentuan fungsi gelombang dan energi kuantum sistem

banyak-tubuh dalam keadaan stasioner.

(sumber:http://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method)
http://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_methodhttp://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_methodhttp://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_methodhttp://en.wikipedia.org/wiki/Hartree%E2%80%93Fock_method


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1) Reaksi esterifikasi (Etil asetat dengan etanol menghasilkan etil asetat)CH3COOH + C2H5OHCH3COOC2H5+ H2O

Asam asetat etanol etil asetat

Keadaan transisi:

O

HO

acetic acid

+ HO

ethanolC OH

OC2H5

H3C

OH

O

O

ethyl acetate

-H2O

Asam asetat

O

HO

acetic acid

EthanolHO

ethanol

Metode Energi

MM2 -1.7537 Kcal/mol

HF -142152.261172 Kcal/M

DFT -142152.260542 Kcal/M

Metode Energi

MM2 1.6119 Kcal/mol

HF -96148.600022 Kcal/Mol

DFT -96689.895267 Kcal/Mol


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Keadaan Transisi

C

OH

OH

OC2H5

H3C

Etil AsetatO

O

ethyl acetate

AirH

O

H

water

Metode Energi

MM2 8.5444 Kcal/mol

HF -238311.121593 Kcal/mol

DFT -239576.571482 Kcal/mol

Metode Energi

MM2 5.6913 Kcal/mol

HF -190870.410262 Kcal/Mol

DFT -191916.429571 Kcal/mol

Metode Energi

MM2 0.0288 Kcal/mol

HF -47430.866619 Kcal/mol

DFT -47650.983821 Kcal/Mol


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Perhitungan energi

Metode MM2Nama senyawa Energi Total energi HAsam asetat -1.7537 Kcal/mol -0.1418 Kcal/mol

Etanol 1.6119 Kcal/mol -0.1418 Kcal/mol

Transisi 8.5444 Kcal/mol 8.5444 Kcal/mol

Etil asetat 5.6913 Kcal/mol 5. 7201 Kcal/mol

Air 0.0288 Kcal/mol 5. 7201 Kcal/mol

Grafik MM2

Metode HFNama senyawa Energi Total energi H

Asam asetat -142152.2612 Kcal/mol -238300.8612 Kcal/mol

Etanol -96148.60002 Kcal/mol -238300.8612 Kcal/mol

Transisi -238311.1216 Kcal/mol -238311.1216 Kcal/mol

Etil asetat -190870.4103 Kcal/mol -238301.2769 Kcal/mol

Air -47430.86662 Kcal/mol -238301.2769 Kcal/mol

-2

0

2

4

6

8

10

0 2 4 6

energitotalKcal/mol

grafik energi total dengan metode

MM2

energi total MM2

H=5,8619 Kcal/mol

Ea


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Grafik HF

-238312.9

-238310.9

-238308.9

-238306.9

-238304.9

-238302.9

-238300.9 0 1 2 3 4 5 6

energitotal(Kcal/mol)

grafik total energi dengan metode HF

total energi metode HF

H=0,4847 Kcal/mol

Ea


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Metode DFT-B3LYP

239567.413 - 239569.31

-1,897

Grafik DFT

-239578

-239576

-239574

-239572

-239570

-239568

-239566

0 1 2 3 4 5 6

energitotalKcal/mol

grafik energi total dengan metode DFT

energi total metode DFT

Nama senyawa Energi Total energi H

Asam Asetat -142879.421459 Kcal/mol -239569.31 Kcal/mol

-1,897 Kcal/mol

Etanol -96689.888053 Kcal/mol -239569.31 Kcal/mol

Transisi -239576.571482 Kcal/mol -239576.571482 Kcal/mol

Etil Asetat -191916.429571 Kcal/mol -239567.413 Kcal/mol

Air -47650.983655 Kcal/mol -239567.413 Kcal/mol

H=1,897 Kcal/mol

Ea


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2) Reaksi hidrolisis (asetil klorida dengan air menghasilkan asam asetat)O

CH3

Cl

asetil klorida

H

O

H

air

X

keadaan transisi

CH3

O

HO

asam asetat

H Cl

asam klorida

Keadaan transisi:

C

O-

ClH3C

OH2+

O

CH3

Cl

asetil klorida

H

O

H

air

-HCl

keadaan transisi

CH3

O

HO

asam asetat

Asetil kloridaO

CH3

Cl

AirH

O

H

Metode Energi


HF -382017.976122 Kcal/mol

DFT -382935.307148 Kcal/Mol

Metode Energi

MM2 0.0288 Kcal/mol

HF -47430.866619 Kcal/Mol

DFT -47650.983821 Kcal/Mol


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Keadaan transisi

C

O-

ClH3C

OH2+

Asam asetatCH3

O

HO

Asam kloridaH Cl

Metode Energi


HF -429458.162699 Kcal/Mol

DFT -428457.053588 Kcal/Mol

Metode Energi


HF -142152.260542 Kcal/Mol

DFT -142879.431138 Kcal/Mol

Metode Energi

MM2 0.0000 Kcal/mol

HF -287317.168231 Kcal/Mol

DFT -287725.525701 Kcal/Mol


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Perhitungan energi

Metode MM2

Nama senyawa Total energi Total energi H

Asetil klorida -0.2405 Kcal/mol -0.2117 Kcal/mol

-1.542 Kcal/mol

Air 0.0288 Kcal/mol -0.2117 Kcal/mol

Keadaan transisi -12.5960 Kcal/mol -12.5960 Kcal/mol

Asam asetat -1.7537Kcal/mol -1.7537Kcal/mol

Asam klorida 0.0000 Kcal/mol -1.7537Kcal/mol

Grafik MM2

-14

-12

-10

-8

-6

-4

-2

0

2

0 1 2 3 4 5 6

energit

otalKcal/mol

grafik energi total dengan metode MM2

energi total dengan

MM2

H=1.542 Kcal/mol

Ea


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Metode HFNama senyawa Total energi Total energi H

Asetil klorida -382017.976122 Kcal/Mol -429448.842741 Kcal/mol

3.011119Kcal/mol

Air -47430.866619 Kcal/Mol -429448.842741 Kcal/mol

Keadaan transisi -429458.162699 Kcal/Mol -429458.162699 Kcal/Mol

Asam asetat -142152.260542 Kcal/Mol -429445.831622 Kcal/mol

Asam klorida -287293.57108 Kcal/Mol -429445.831622 Kcal/mol

Grafik HF

Metode DFT-B3LYPNama senyawa Total energi Total energi H

Asetil klorida -382935.307148 Kcal/Mol -430586.290969 Kcal/Mol

-18.66587Kcal/mol

Air -47650.983821 Kcal/Mol -430586.290969 Kcal/Mol

Keadaan transisi -428457.053588 Kcal/Mol -428457.053588 Kcal/Mol

Asam asetat -142879.431138 Kcal/Mol -430604.956839 Kcal/Mol

Asam klorida -287725.525701 Kcal/Mol -430604.956839 Kcal/Mol

-429460

-429458

-429456

-429454

-429452

-429450

-429448

-429446

-429444

0 2 4 6

energitotalKcal/mol

grafik total energi dengan metode HF

energi total HF

H=3.011119

Kcal/mol

Ea


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penentuan dengan metode HF DFT (gamess)

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