Journal of Spectroscopy / 2013 / Article / Tab 4

Research Article

Density Functional Theory Study on Conformers of Benzoylcholine Chloride

Table 4

Calculated optimized geometric parameters for two lower-energy conformers of BzChCl.

Parameters Experimental [6]Calculated B3LYP [6-31++G(d)]
Bond lengths (Å)Conformer I Conformer II

N(19)-C(7)1.521.5131.500
N(19)-C(11)1.501.5141.513
N(19)-C(15)1.491.4991.512
N(19)-C(4)1.491.5321.528
C(1)-C(4)1.471.5161.535
C(1)-O(20)1.451.4511.439
O(20)N(19)3.263.3243.760
O(20)C(15)3.173.2524.862
C(21)-C(23)1.491.4871.486
C(21)-O(20)1.381.3561.358
C(21)-O(22)1.181.2211.221
C(11)-H(12)1.0921.092
C(11)-H(13)1.0921.100
C(11)-H(14)1.0971.091
C(7)-H(8)1.0921.092
C(7)-H(9)1.0971.089
C(7)-H(10)1.0901.091
C(15)-H(16)1.0921.092
C(15)-H(17)1.0891.092
C(15)-H(18)1.0921.097
C(1)-H(2)1.0931.091
C(1)-H(3)1.0901.093
C(4)-H(5)1.0941.092
C(4)-H(6)1.1051.098
C(23)-C(24)1.4041.404
C(23)-C(28)1.4041.404
Cl(34)N(19)3.6163.593
Cl(34)C(4)3.3173.33850
Cl(34)H(6)2.281
Cl(34)H(9)2.467
Cl(34)H(14)2.463
Cl(34)H(6)2.377
Cl(34)H(13)2.381
Cl(34)H(18)2.486

     𝑅 2 0.9990.9414

    RMSE0.03970.5327

    MAE0.03030.2207

C(7)-N(19)-C(11)109108.2110.2
C(7)-N(19)-C(15)108109.8109.5
C(4)-N(19)-C(7)111110.8110.9
C(4)-N(19)-C(11)111106.2111.0
C(4)-N(19)-C(15)107112.4107.1
N(19)-C(4)-C(1)119118.2114.3
N(19)-C(7)-H(9)107.3109.9
C(1)-O(20)-C(21)115118.5116.4
C(11)-N(19)-C(15)111109.3108.1
O(20)-C(21)-O(22)123122.9122.4
O(22)-C(21)-C(23)129124.4124.9
O(20)-C(1)-C(4)111113.8109.2
O(20)-C(21)-C(23)108112.8112.8
H(2)-C(1)-H(3)108.4110.2
H(6)-C(4)-H(5)110.0111.3
H(6)-C(4)-N(19)104.0105.4
H(14)-C(11)-N(19)107.5109.0
H(13)-C(11)-N(19)108.4107.3
H(12)-C(11)-N(19)108.2107.9
H(12)-C(11)-H(13)110.1111.1
H(12)-C(11)-H(14)111.3109.6
H(16)-C(15)-H(17)109.5110.2
H(8)-C(7)-H(9)110.8110.3
H(8)-C(7)-N(19)107.6108.5
N(19)-C(7)-H(10)108.8108.9
N(19)-C(15)-H(16)108.4108.3
H(17)-C(15)-H(18)110.7111.1
C(4)-C(1)-H(3)113.5113.4
O(20)-C(1)-H(2)104.9104.9
C(21)-C(23)-C(24)117.9118.0
C(21)-C(23)-C(28)122.2122.1
C(23)-C(24)-H(29)119.0119.0
C(23)-C(28)-H(33)119.8119.8
C(23)-C(24)-C(25)120.1120.0
C(23)-C(28)-C(27)119.9119.8

     𝑅 2 0.76230.8597

    RMSE3.21392.5758

    MAE2.60831.9333

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