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)	1.52	1.513	1.500
N(19)-C(11)	1.50	1.514	1.513
N(19)-C(15)	1.49	1.499	1.512
N(19)-C(4)	1.49	1.532	1.528
C(1)-C(4)	1.47	1.516	1.535
C(1)-O(20)	1.45	1.451	1.439
O(20)⋯N(19)	3.26	3.324	3.760
O(20)⋯C(15)	3.17	3.252	4.862
C(21)-C(23)	1.49	1.487	1.486
C(21)-O(20)	1.38	1.356	1.358
C(21)-O(22)	1.18	1.221	1.221
C(11)-H(12)	—	1.092	1.092
C(11)-H(13)	—	1.092	1.100
C(11)-H(14)	—	1.097	1.091
C(7)-H(8)	—	1.092	1.092
C(7)-H(9)	—	1.097	1.089
C(7)-H(10)	—	1.090	1.091
C(15)-H(16)	—	1.092	1.092
C(15)-H(17)	—	1.089	1.092
C(15)-H(18)	—	1.092	1.097
C(1)-H(2)	—	1.093	1.091
C(1)-H(3)	—	1.090	1.093
C(4)-H(5)	—	1.094	1.092
C(4)-H(6)	—	1.105	1.098
C(23)-C(24)	—	1.404	1.404
C(23)-C(28)	—	1.404	1.404
Cl(34)⋯N(19)	—	3.616	3.593
Cl(34)⋯C(4)	—	3.317	3.33850
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	0.999	0.9414
	RMSE	0.0397	0.5327
	MAE	0.0303	0.2207
C(7)-N(19)-C(11)	109	108.2	110.2
C(7)-N(19)-C(15)	108	109.8	109.5
C(4)-N(19)-C(7)	111	110.8	110.9
C(4)-N(19)-C(11)	111	106.2	111.0
C(4)-N(19)-C(15)	107	112.4	107.1
N(19)-C(4)-C(1)	119	118.2	114.3
N(19)-C(7)-H(9)	—	107.3	109.9
C(1)-O(20)-C(21)	115	118.5	116.4
C(11)-N(19)-C(15)	111	109.3	108.1
O(20)-C(21)-O(22)	123	122.9	122.4
O(22)-C(21)-C(23)	129	124.4	124.9
O(20)-C(1)-C(4)	111	113.8	109.2
O(20)-C(21)-C(23)	108	112.8	112.8
H(2)-C(1)-H(3)	—	108.4	110.2
H(6)-C(4)-H(5)	—	110.0	111.3
H(6)-C(4)-N(19)	—	104.0	105.4
H(14)-C(11)-N(19)	—	107.5	109.0
H(13)-C(11)-N(19)	—	108.4	107.3
H(12)-C(11)-N(19)	—	108.2	107.9
H(12)-C(11)-H(13)	—	110.1	111.1
H(12)-C(11)-H(14)	—	111.3	109.6
H(16)-C(15)-H(17)	—	109.5	110.2
H(8)-C(7)-H(9)	—	110.8	110.3
H(8)-C(7)-N(19)	—	107.6	108.5
N(19)-C(7)-H(10)	—	108.8	108.9
N(19)-C(15)-H(16)	—	108.4	108.3
H(17)-C(15)-H(18)	—	110.7	111.1
C(4)-C(1)-H(3)	—	113.5	113.4
O(20)-C(1)-H(2)	—	104.9	104.9
C(21)-C(23)-C(24)	—	117.9	118.0
C(21)-C(23)-C(28)	—	122.2	122.1
C(23)-C(24)-H(29)	—	119.0	119.0
C(23)-C(28)-H(33)	—	119.8	119.8
C(23)-C(24)-C(25)	—	120.1	120.0
C(23)-C(28)-C(27)	—	119.9	119.8
	𝑅^2	0.7623	0.8597
	RMSE	3.2139	2.5758
	MAE	2.6083	1.9333