Isolated Atomic Energy = -27242.2360320 (kcal/mol)
Electronic Energy = -57717.8125308 (kcal/mol)
Core-Core Interaction = 30139.7716956 (kcal/mol)
Heat of Formation = -47.3758033 (kcal/mol)
Gradient = 0.0934189 (kcal/mol/Ang)
Difenilmetanol atau (C6H5)2CHOH
a. Panjang Ikatan Atom
Bond distance from atom 16 to atom 14 is 0.967547 Bond distance from atom 14 to atom 7 is 1.41369 Bond distance from atom 15 to atom 7 is 1.12961 Bond distance from atom 7 to atom 9 is 1.50792 Bond distance from atom 9 to atom 10 is 1.36147 Bond distance from atom 10 to atom 11 is 1.28982 Bond distance from atom 11 to atom 12 is 1.32304 Bond distance from atom 12 to atom 8 is 1.28727 Bond distance from atom 8 to atom 13 is 1.36362 Bond distance from atom 13 to atom 9 is 1.49703 Bond distance from atom 7 to atom 6 is 1.5058 Bond distance from atom 6 to atom 3 is 1.35894 Bond distance from atom 3 to atom 2 is 1.28855 Bond distance from atom 2 to atom 1 is 1.32358 Bond distance from atom 1 to atom 4 is 1.28738 Bond distance from atom 4 to atom 5 is 1.36384 Bond distance from atom 5 to atom 6 is 1.50027 b. Sudut Ikatan Antar Atom
Angle of atoms 16-14-7 is 106.515o
Angle of atoms 15-7-9 is 109.755o
Angle of atoms 7-9-10 is 134.671o
Angle of atoms 9-10-11 is 123.135o
Angle of atoms 10-11-12 is 121.953o
Angle of atoms 11-12-8 is 120.15o
Angle of atoms 12-8-13 is 124.595o
Angle of atoms 8-13-19 is 114.595o
Angle of atoms 9-7-6 is 104.034o
Angle of atoms 7-6-3 is 135.52o
Angle of atoms 6-3-2 is 124.421o
Angle of atoms 3-2-1 is 120.728o
Angle of atoms 2-1-4 is 121.051o
Angle of atoms 1-4-5 is 124.018o
Angle of atoms 4-5-6 is 114.969o
c. Energi dan Gradien
Total Energy = -45902.0597064 (kcal/mol)
Total Energy = -73.149579303 (a.u.)
Binding Energy = -1867.0802064 (kcal/mol)
Isolated Atomic Energy = -44034.9795000 (kcal/mol)
Electronic Energy = -228240.0903927 (kcal/mol)
Core-Core Interaction = 182338.0306863 (kcal/mol)
Heat of Formation = 518.2527936 (kcal/mol)
Gradient = 0.0846975 (kcal/mol/g)
DIETILETER
a. Panjang Ikatan Atom
Bond distance from atom 5 to atom 4 is 1.38785 Bond distance from atom 4 to atom 3 is 1.36689 Bond distance from atom 3 to atom 2 is 1.28158 Bond distance from atom 2 to atom 1 is 1.33116 Bond distance from atom 1 to atom 13 is 1.27983 Bond distance from atom 13 to atom 12 is 136775 Bond distance from atom 12 to atom 4 is 1.50737 Bond distance from atom 5 to atom 10 is 1.38776 Bond distance from atom 10 to atom 9 is 1.36673 Bond distance from atom 9 to atom 8 is 1.28165 Bond distance from atom 8 to atom 7 is 1.33903 Bond distance from atom 7 to atom 6 is 1.27995 Bond distance from atom 6 to atom 11 is 1.36775 Bond distance from atom 11 to atom 10 is 1.50782 b. Sudut Ikatan Antar Atom Angel of atoms 4-5-10 is 106.291o Angel of atoms 5-4-3 is 131.395o Angel of atoms 4-3-2 is 122.095o Angel of atoms 3-2-1 is 121.71o Angel of atoms 2-1-13 is 121.413o Angel of atoms 1-13-12 is 124.362o Angel of atoms 13-12-4 is 113.36o Angel of atoms 5-10-9 is 131.413o Angel of atoms 10-9-8 is 122.1o Angel of atoms 9-8-7 is 121.716o Angel of atoms 8-7-6 is 121.414o Angel of atoms 7-6-11 is 124.363o Angel of atoms 6-11-10 is 113.359o c. Energi dan Gradien Total Energy = -42288.3741086 (kcal/mol) Total Energy = -67.390805450 (a.u.) Binding Energy = -1565.1386966 (kcal/mol) Isolated Atomic Energy = -40723.2354120 (kcal/mol) Electronic Energy = -195341.4516067 (kcal/mol) Core-Core Interaction = 153053.0774981 (kcal/mol) Heat of Formation = 545.1003034 (kcal/mol) Gradient = 0.0934922 (kcal/mol/Ang)