PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tyrosine
1348 Tyrosine
(Previous)
(Back)
(Next)
ΔHf: -111.6 kcal/mol, REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
PM7
Tyrosine
HR=PW91D H=-111.6
C -0.03267830 +1 -0.02674346 +1 0.01954546 +1
C 1.19861562 +1 0.54142197 +1 0.37215661 +1
C 1.30719627 +1 1.92218571 +1 0.54001820 +1
C 0.19636686 +1 2.74548336 +1 0.37013644 +1
C -1.01900958 +1 2.15392907 +1 0.02566877 +1
C -1.15312449 +1 0.77162528 +1 -0.15577240 +1
C 2.38962661 +1 -0.33778199 +1 0.57969521 +1
C 2.28414360 +1 -1.06082650 +1 1.94574904 +1
C 3.53421094 +1 -1.91230149 +1 2.10172637 +1
O 4.64889927 +1 -1.55805894 +1 2.37212018 +1
O 3.24675167 +1 -3.21044420 +1 1.83718876 +1
H -0.11124352 +1 -1.10569553 +1 -0.11843509 +1
H 2.26729303 +1 2.36731794 +1 0.80120284 +1
H 0.28019867 +1 3.81933564 +1 0.49787787 +1
O -2.15498148 +1 2.87271553 +1 -0.16460720 +1
H -2.11883976 +1 0.35342135 +1 -0.42953449 +1
H 2.46937695 +1 -1.08602625 +1 -0.23689658 +1
H 3.33445633 +1 0.24218449 +1 0.52777680 +1
H 4.02107908 +1 -3.81788429 +1 1.93145895 +1
N 2.22783189 +1 -0.17500836 +1 3.11615713 +1
H 1.36541624 +1 -1.71207578 +1 1.96389469 +1
H 1.42594923 +1 0.43730111 +1 3.07860091 +1
H 3.06674195 +1 0.37849783 +1 3.22123553 +1
H -2.01683464 +1 3.83903243 +1 -0.01266251 +1