Orca file coordiniates are different from Chemcraft

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Orca file coordiniates are different from Chemcraft

Koosha
Hi there.
I've a orca .out file. If I open it in Chemcraft, the coordinates of first atom is -0.008, -0.011, 0.953.
But when I open the same file in Open Babel and convert it to xyz the coordinates of the same atom is 0.00771, 0.00999, 3.67056.

Why their coordinates are different? which one is correct? The angle between atoms are different too.
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Re: Orca file coordiniates are different from Chemcraft

Geoff Hutchison
> I've a orca .out file. If I open it in Chemcraft, the coordinates of first
> atom is -0.008, -0.011, 0.953.
> But when I open the same file in Open Babel and convert it to xyz the
> coordinates of the same atom is 0.00771, 0.00999, 3.67056.


It would really help to see the actual Orca file.

-Geoff

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Re: Orca file coordiniates are different from Chemcraft

Koosha
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