PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
di-n-butyl zinc
3717 Di-n-butyl zinc
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ΔHf: -11.9 kcal/mol, REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 0.0 Debye, REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Vol 2, Rahara Enterprises, El Cerrito, (1974).
PM7
Di-n-butyl zinc
H=-11.9 D=0 HR=C&P1970 DR=MCC1974
C 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.54279612 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.51795668 +1 110.7526256 +1 0.0000000 +0 2 1 0
C 4.01381883 +1 113.5635178 +1 -179.7434998 +1 3 2 1
C 1.51781505 +1 113.4844692 +1 -48.4556750 +1 4 3 2
C 1.54303602 +1 110.6825713 +1 179.7474856 +1 5 4 3
C 1.52870094 +1 111.2687384 +1 -179.8330521 +1 6 5 4
Zn 2.00703319 +1 113.3487550 +1 -179.8013180 +1 3 2 1
H 1.10484751 +1 109.6270426 +1 58.0278232 +1 6 5 4
H 1.10487544 +1 109.6172847 +1 -57.7101425 +1 6 5 4
H 1.10690341 +1 111.0038145 +1 58.7083678 +1 5 4 3
H 1.10681951 +1 110.9991385 +1 -59.1979307 +1 5 4 3
H 1.09132241 +1 105.3477878 +1 -171.1599559 +1 4 3 2
H 1.09136921 +1 105.5839571 +1 74.3489825 +1 4 3 2
H 1.09081710 +1 111.7887428 +1 61.1302407 +1 3 2 1
H 1.09071964 +1 111.8298418 +1 -60.7546854 +1 3 2 1
H 1.10693149 +1 108.9013758 +1 122.3020246 +1 2 1 3
H 1.10686560 +1 108.8714001 +1 -122.3013013 +1 2 1 3
C 1.52864187 +1 111.2722947 +1 -179.9856698 +1 1 2 3
H 1.10486019 +1 109.6205368 +1 57.8811847 +1 1 2 3
H 1.10490424 +1 109.6219076 +1 -57.8419331 +1 1 2 3
H 1.09525755 +1 111.3612876 +1 -59.9699784 +1 7 6 5
H 1.09526838 +1 111.2575744 +1 -179.9498870 +1 7 6 5
H 1.09525715 +1 111.3615237 +1 60.0739770 +1 7 6 5
H 1.09525297 +1 111.3561414 +1 -60.1884510 +1 19 1 2
H 1.09527075 +1 111.2607445 +1 179.8360716 +1 19 1 2
H 1.09528816 +1 111.3635206 +1 59.8551218 +1 19 1 2