Error in orca for DFT Calculations

General Discussion
1

Error message: [file orca_main/run.cpp, line 8992]: Cannot open input file: Top.in
Input file:

avogadro generated ORCA input file

Basic Mode

! BP RI OPT def2-TZVPP def2-TZVPP/J

  • xyz 0 1
    C -6.34551 -0.39040 -2.82160
    O -5.53750 -0.24967 -1.67962
    C -4.23461 0.03667 -2.02175
    C -3.91926 1.29729 -2.56785
    H -4.72563 2.01383 -2.70644
    C -2.60563 1.60261 -2.96706
    O -2.21652 2.78306 -3.56644
    C -3.22971 3.69862 -3.87948
    C -1.59735 0.64197 -2.76592
    C -1.90915 -0.58874 -2.16792
    H -1.12211 -1.32739 -2.01978
    C -3.22250 -0.90262 -1.79069
    O -3.41863 -2.19008 -1.34652
    C -4.24962 -2.31001 -0.22612
    C -0.24983 0.83444 -3.22021
    C 0.87021 0.87576 -3.65220
    C 2.19049 0.90013 -4.23908
    O 2.53469 1.89374 -4.86332
    C 3.13846 -0.22513 -4.02100
    C 4.49348 0.15224 -3.96049
    H 4.77595 1.20216 -4.05333
    C 5.49787 -0.79863 -3.79371
    H 6.53774 -0.47788 -3.75676
    C 5.16870 -2.14822 -3.68678
    Cl 6.47696 -3.26348 -3.49597
    C 3.82559 -2.55283 -3.75056
    Cl 3.43716 -4.24674 -3.62485
    C 2.80317 -1.58978 -3.92662
    Cl 1.16135 -2.13319 -4.10452
    H -7.34897 -0.61188 -2.52342
    H -5.96960 -1.18746 -3.42848
    H -6.33288 0.52103 -3.38199
    H -2.79885 4.56504 -4.33618
    H -3.74123 3.98444 -2.98419
    H -3.92286 3.24562 -4.55715
    H -4.34044 -3.34195 0.04176
    H -5.21704 -1.91462 -0.45561
    H -3.82646 -1.76512 0.59176
    H -0.18743 1.78014 -2.81184
    H 1.23538 1.21636 -2.74906
2

That’s not an error with the file. That sounds like a problem with how you’re running orca. It’s expecting to find a file named “Top.in” which either doesn’t exist or does not have permission to read.

My first guess is that you have a case-sensitive OS and the file is named top.in.

But you haven’t given us much to understand what your problem is. What OS are you using? What version of Orca? What are the files in that directory? What’s the filename for the input file?

3

At just a guess without more information, you specified TOP.in, but I know that avogadro usually makes a .inp file, so perhaps you’ve just forgotten the P at the end of your submission command.