Skip to main content

Table 5 The charge distribution calculated by the Mulliken method

From: Synthesis, spectroscopic, dielectric, molecular docking and DFT studies of (3E)-3-(4-methylbenzylidene)-3,4-dihydro-2H-chromen-2-one: an anticancer agent

Atoms Mulliken charge NBO
C1 0.35122 −0.09783
C2 0.07866 −0.22079
C3 −0.25976 −0.23196
C4 0.28427 −0.03843
C5 −0.54829 −0.23334
C6 −0.26856 −0.22441
C7 0.10817 −0.12331
C8 0.48781 −0.15456
C9 −0.49756 −0.50908
C10 0.90500 −0.08766
C11 −0.95788 0.29617
O12 −0.39388 −0.51439
C13 0.33449 0.80701
C14 −0.31967 −0.21966
C15 0.13614 −0.25219
C16 −0.08232 −0.23483
C17 −0.15764 −0.26075
H18 0.13200 0.24986
H19 0.12586 0.24422
C20 −0.60604 −0.70947
H21 0.17095 0.24897
H22 0.16101 0.24929
H23 0.15358 0.25629
H24 0.12235 0.24404
H25 0.12453 0.24877
H26 0.15765 0.27521
O27 −0.44633 −0.56839
H28 0.18552 0.27671
H29 0.16406 0.27813
H30 0.12443 0.24480
H31 0.12660 0.24891
H32 0.13021 0.25025
H33 0.14289 0.26243