Dear users,
I have run EPR parameter calculation b using ORCA which is rhombic in nature. On the output file, I am not very sure to assign which is Axx, Ayy and Azz values on the table below among -451.6, -488.39 and -606.75. I try to find from manual but unable to so. Would any one mind to o tell me which one is one? or provide the reference so that I can assign with confident and use to simulate experimental values.
Thank you so much in advance
Ranjana
Raw HFC matrix (all values in MHz):
-567.9123 67.4078 0.0000
66.9898 -490.4859 0.0000
0.0000 0.0000 -488.3922
A(FC) -658.0145 -658.0145 -658.0145
A(SD) -49.7548 46.5037 3.2511
A(ORB+DIA) 256.1226 123.1186 48.0119 A(PC) = 142.4177
A(ORB) 256.1228 123.1185 48.0122 A(PC) = 142.4178
A(DIA) -0.0002 0.0002 -0.0003 A(PC) = -0.0001
A(Tot) -451.6467 -488.3922 -606.7515 A(iso)= -515.5968
Orientation:
X -0.5009873 -0.0000000 -0.8654547
Y -0.8654547 -0.0000001 0.5009873
Z -0.0000001 1.0000000 -0.0000000