Parameters Theoretical Parameters Theoritical Bond Length       C1-C2 1.4106 As14-O15-H16 110.2084 C1-C6 1.4089 As14-O17-H18 107.6598 C1-N11 1.3843 Dihedral Angle   C2-C3 1.3883 C6-C1-C2-C3 0.01 C2-H7 1.0868 C6-C1-C2-H7 179.7716 C3-C4 1.4013 N11-C1-C2-C3 -177.7358 C3-H8 1.0852 N11-C1-C2-H7 2.0257 C4-C5 1.4008 C2-C1-C6-C5 -0.0027 C4-As14 1.8917 C2-C1-C6-H10 -179.8692 C5-C6 1.39 N11-C1-C6-C5 177.7399 C5-H9 1.0859 N11-C1-C6-H10 -2.1265 C6-H10 1.0867 C2-C1-N11-H12 -162.6903 N11-H12 1.0093 C2-C1-N11-H13 -19.8578 N11-H13 1.0093 C6-C1-N11-H12 19.606 As14-O15 1.7702 C6-C1-N11-H13 162.4384 As14-O17 1.7825 C1-C2-C3-C4 -0.112 As14-O19 1.6363 C1-C2-C3-H8 -179.6999 O15-H16 0.9699 H7-C2-C3-C4 -179.873 O17-H18 0.9705 C2-C3-C4-C5 0.205 Bond Angle   C2-C3-C4-As14 179.585 C2-C1-C6 118.7955 H8-C3-C4-C5 179.7891 C2-C1-N11 120.5152 H8-C3-C4-As14 -0.8309 C6-C1-N11 120.6505 C3-C4-C5-C6 -0.1977 C1-C2-C3 120.49 C3-C4-C5-H9 -179.7452 C1-C2-H7 119.6407 As14-C4-C5-C6 -179.5954 C3-C2-H7 119.8688 As14-C4-C5-H9 0.857 C2-C3-C4 120.3845 C3-C4-As14-O15 48.8603 C2-C3-H8 119.3488 C3-C4-As14-O17 -54.3744 C4-C3-H8 120.2654 C3-C4-As14-O19 178.6839 C3-C4-C5 119.4813 C5-C4-As14-O15 -131.7558 C3-C4-As14 121.6775 C5-C4-As14-O17 125.0095 C5-C4-As14 118.8384 C5-C4-As14-O19 -1.9321 C4-C5-C6 120.4021 C4-C5-C6-C1 0.0974 C4-C5-H9 119.6425 C4-C5-C6-H10 179.9637 C6-C5-H9 119.9538 H9-C5-C6-C1 179.6436 C1-C6-C5 120.4463 H9-C5-C6-H10 -0.4901 C1-C6-H10 119.7126 C4-As14-O15-H16 -175.285 C5-C6-H10 119.841 O17-As14-O15-H16 -64.9221 C1-N11-H12 117.6733 O19-As14-O15-H16 54.5602 C1-N11-H13 117.7007 C4-As14-O17-H18 -114.98 H12-N11-H13 11.1385 015-As14-O17-H18 139.7087 C4-As14-O15 101.6574 O19-As14-O17-H18 15.7467 C4-As14-O17 107.8318 - - C4-As14-O19 117.906 - - O15-As14-O17 98.718 - - O15-As14-O19 117.371 - - O17-As14-O19 111.2429 - -

Table 2: Optimized geometrical parameters of p-Arsanilic acid.