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ORTEP for Quantum Chemists
Sample Input
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A sample ORTEP input file
to accompany ORTEP for Quantum Chemists |
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Download the file to your computer by useing a "Save" function of your browser. Then use a text editor to remove the HTML headers and tailers.
This and several other similar images were published in P. Pyykkö and T. Tamm, Organometallics, 1998, 17, 4842-4852. Larger examples of similar images are available in T. Tamm and P. Pyykkö, Theor. Chem. Acc, 2000, 103, 399-408.
Sample input for pentakis(phosphineaurio)carbon (+1) cation.
1 1.0 1.0 1.0 90.0 90.0 90.0
1 x,y,z
C 0.00102 0.17199 0.00000 2
0.3000 7
Au 0.00033 0.50116 2.00659 2
0.4000 7
Au -2.00841 0.49933 0.00000 2
0.4000 7
Au 0.00033 0.50116 -2.00659 2
0.4000 7
Au 2.01624 0.47819 0.00000 2
0.4000 7
Au -0.01706 -1.82030 0.00000 2
0.4000 7
P 0.03699 0.80681 4.28622 2
0.3200 7
P -4.28715 0.81276 0.00000 2
0.3200 7
P 0.03699 0.80681 -4.28622 2
0.3200 7
P 4.29750 0.76920 0.00000 2
0.3200 7
P -0.03764 -4.15283 0.00000 2
0.3200 7
0.07312 2.14051 4.76463 2
0.2400 7
-4.76106 2.14844 0.00000 2
0.2400 7
0.07312 2.14051 -4.76463 2
0.2400 7
4.78467 2.10012 0.00000 2
0.2400 7
-1.04190 0.29077 5.04754 2
0.2400 7
-5.03366 0.27646 -1.07957 2
0.2400 7
1.13210 0.27223 -5.01062 2
0.2400 7
5.03884 0.22541 1.07939 2
0.2400 7
-1.04190 0.29077 -5.04754 2
0.2400 7
-5.03366 0.27646 1.07957 2
0.2400 7
1.13210 0.27223 5.01062 2
0.2400 7
5.03884 0.22541 -1.07939 2
0.2400 7
1.10177 -4.78296 0.00000 2
0.2400 7
-0.62012 -4.77080 0.98927 2
0.2400 7
-0.62012 -4.77080 -0.98927 2
1 0.2400 7
#234567890 234567890 234567890 234567890 234567890 234567890 234567890 234567890
# Start plotting. You may track columns using the comment line above
201
# The "301" controls paper size and view distance in inches
# 301 xmax ymax viewdist margin
301 8.0 8.0 25.0 0.5
# Say which atoms (usually, all) do we want to plot. 55501 is the std suffix here
# 401 FROM-- TO---- FROM-- TO---- FROM-- TO----
401 155501 -2655501
# Rotation. You will most likely want to modify that afterwards.
# 1 is x, 2 is y, 3 is z
# 502 axis angle axis angle axis angle
502 3 180.0 2 20.0 1 30.0
# Auto centering; scale in inches per Angstrom.
603 0.5
# Data for removing hidden lines (same as for 802)
2 1001
1 11 1 26 3 1.30 2.45 0.05
# Plot the atoms. You may want to modify locations and sizes for labels.
# 701 lbl sz lbl x lbl y
1 704 0.26 0.12 0.0
1 1 0
# FROM-- TO---- T
1 704 0.26 0.00 0.0
2 6 0
# FROM-- TO---- T
1 704 0.26 0.12 0.0
7 26 0
# FROM-- TO---- T
# Plot the bonds. You may want to adjust the numbers to suit your style.
# Same values go to 1001 above.
2 802
1 11 1 26 3 1.30 2.45 0.05
# X f t f t tp dmin dmax radiu lblhg displ nplht dislp dgts
# Terminate plotting
202
-1
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