To achieve the goal of aligning the molecule as closely as possible with the x-y plane, we identify a normal vector ⃗ N that indicates the molecule's present orientation. This vector is derived by performing SVD on the coordinates once they have been adjusted by subtracting the centroid. Within the matrix V, which contains the right singular vectors from this decomposition, the vector ⃗ N is identified as the column corresponding to the smallest singular value. This column, usually the final one in V, serves to represent ⃗ N , defining the molecular orientation in relation to the x-y plane.