Lab2_results - Michael Butler 10/22/2010

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Michael Butler 10/22/2010 Experiment 2:  Using Molecular Software to Compare   to VSEPR Molecular Shapes Michael Butler Georgia Tech Honor Challenge I commit to uphold the ideals of honor and integrity by refusing to betray the trust bestowed upon  me as a member of the Georgia Tech community. Date Submitted:  6/2/10 Lab Partner:  Shivani Shah Lab Section/TA:  1312 A2/Lisa Vaughan 1
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Michael Butler 10/22/2010 Student Notes Chem 1312 Exp. 2 Using Molecular Modeling Software to Compare to VSEPR. Please include these items in your Lab Report. COVER PAGE-5pts DATA/RESULTS A. Quantum Mechanical solution for the energy of a water molecule with pre-defined geometries. A.1.  Printout of water at any angle with bond length and bond angle displayed.  (AM1 single point) (3pts) A.2.  Data table of Bond angles, Total energy and Dipole Moment (4pts) 2 Bond Angle degrees Total Energy kcal/mole Dipole Moment Debye 180 -7960.39 1E-06 170 -7963.94 0.685 160 -7973.01 1.173 150 -7984.59 1.470 140 -7996.28 1.651 130 -8006.60 1.768 120 -8014.66 1.850 110 -8019.84 1.914 100 -8021.70 1.972 90 -8019.91 2.036 80 -8014.37 2.115
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Michael Butler 10/22/2010 A.3.  Plot of Total Energy vs. Bond Angle Plot for water (3pts) A.4   Plot of Dipole Moment vs. Bond Angle Plot for water (4pts) B. Quantum Mechanical solution for the optimum energy AND geometry for a simple molecule. 3
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Michael Butler 10/22/2010 B.1. Data Table for Water  (3pts) B.2. Data Table for Ammonia  (3pts) C. Quantum Mechanical solution for the optimum energy AND geometry for molecules without Hydrogen with known VSEPR Shapes. C.1. Table (4pts) 4 Bond Angle  before  optimization Bond Angle  after  optimization  Å Bond Length  before  optimization Å Bond Length after  optimization  Å Total Energy Kcal/mole Dipole  Moment (Debye) 109.5 103.55 1.100 0.960 -8036.94 1.859 Bond Angle  before  optimization Bond Angle  after  optimization  Å Bond Length  before  optimization Å Bond Length after  optimization  Å Total Energy Kcal/mole Dipole  Moment (Debye) 109.5 109.14 1.100 0.996 -5731.89 1.844
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Michael Butler 10/22/2010 5 Molecule Dipole  Moment (debye) Bond  angle(s)  calc. by  PM3  Schrödinge r Partial  charge on  central  atom  (3sig figs) Partial  charge on  outer  atom (3sig figs) Surface to run and  plot with optimized  molecule SO 2 3.632 106.2 S = 1.34 O1 =  -0.668 O2 =  -0.668 Highest occupied  molecular orbital,  HOMO CO 2 7.7E-05 180.00 C = 0.561 O1 =  -0.280 O2 =  -0.280 Lowest unoccupied  molecular orbital,  LUMO SO 3 1.359E-03 120.01,  120.00,  119.99 S = 2.64 O1 =  -0.880 O2 =  -0.880 O3 =  -0.880 ESP-electrostatic  potential PF 5 2.781E-03 89.99,  120.00,  90.02, 90.00 P = 2.13 F1 =  -0.405 F2 =  -0.405 F3 =  -0.458 F4 =  -0.458 F5 =  -0.405 none  ClF 3 5.752E-03 120.21,  119.74,  120.06 Cl = 1.54
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Lab2_results - Michael Butler 10/22/2010

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