Upper
Lower
Molecular Orbital Level
Tot E= -1278.26eV
15
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-13.65
eV
Show Charge
PM3 PRECISE XYZ C -0.799 1 0.652 1 0.006 1 C 0.563 1 0.542 1 0.673 1 C 1.427 1 -0.304 1 -0.248 1 S 0.312 1 -1.579 1 -0.897 1 C -1.216 1 -0.763 1 -0.359 1 H -1.533 1 1.12 1 0.669 1 H -0.73 1 1.274 1 -0.896 1 H 1.01 1 1.528 1 0.836 1 H 0.466 1 0.061 1 1.655 1 H 2.273 1 -0.751 1 0.281 1 H 1.809 1 0.29 1 -1.084 1 H -1.971 1 -0.776 1 -1.149 1 H -1.61 1 -1.293 1 0.514 1 Bond info. 1 2 1 1 5 1 1 6 1 1 7 1 2 3 1 2 8 1 2 9 1 3 4 1 3 10 1 3 11 1 4 5 1 5 12 1 5 13 1