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kilian 2026-05-04 11:11:01 +02:00
parent 32f86dbcf6
commit 172dd1993e
5 changed files with 68 additions and 0 deletions
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12
Kaffee/paraxanthine/orca.nmrspec Normal file
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NMRShieldingFile = "orca_nmr" #property file for shieldings
NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.77
NMRREF[6] 188.10
NMREquiv
1 {15 16 17} end
2 {9 18 19} end
end #end equiv nucl block
END #essential end of input

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Kaffee/paraxanthine/orca.xyz Normal file
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Coordinates from ORCA-job orca E -639.914875175337
N 1.53899007834429 0.66737559682805 -0.11939972165768
C 1.71184747960731 -0.73149799673135 -0.24380989533517
N 0.54220913243193 -1.48958708159492 -0.19068544712616
C 0.31064286784655 1.37712127001905 0.04949099916803
C -0.80872893322494 0.47083039517535 0.10047300289585
C -0.69257508342157 -0.91307328944451 -0.02407898653299
N -2.16948480654394 0.70206099567192 0.24168057501287
C -2.76237056413602 -0.52875253739127 0.19815889264365
N -1.89861252992826 -1.53516164643497 0.03508343247836
H -3.89297091340134 1.88796376598638 0.29201530583062
O 2.81529416170695 -1.23931324366702 -0.38989808895912
O 0.26428517448559 2.60559948674827 0.13276841025064
C -2.80348771573911 1.99305522870529 0.44883465208184
C 2.76989590652056 1.44970859663447 -0.18248509752594
H -3.85099383786286 -0.64261051219635 0.28906419941482
H 3.28428820668972 1.28244287450528 -1.14892996800075
H 3.46212068981835 1.14296271136204 0.62562491519906
H 2.48836183316692 2.51119912797804 -0.07210394583922
H -2.38731898330817 2.73221557208219 -0.25987565126573
H -2.61369914694537 2.36426809082463 1.47594329882213
H 0.64683354959342 -2.50119138126058 -0.28407972165512

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Kaffee/paraxanthine/orca_nmr.inp Normal file
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!TPSS pcSseg-3 autoaux tightscf NMR
*xyzfile 0 1 orca_opt.xyz

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Kaffee/paraxanthine/orca_opt.xyz Normal file
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N 1.538990 0.667376 -0.119400
C 1.711847 -0.731498 -0.243810
N 0.542209 -1.489587 -0.190685
C 0.310643 1.377121 0.049491
C -0.808729 0.470830 0.100473
C -0.692575 -0.913073 -0.024079
N -2.169485 0.702061 0.241681
C -2.762371 -0.528753 0.198159
N -1.898613 -1.535162 0.035083
H -3.892971 1.887964 0.292015
O 2.815294 -1.239313 -0.389898
O 0.264285 2.605599 0.132768
C -2.803488 1.993055 0.448835
C 2.769896 1.449709 -0.182485
H -3.850994 -0.642611 0.289064
H 3.284288 1.282443 -1.148930
H 3.462121 1.142963 0.625625
H 2.488362 2.511199 -0.072104
H -2.387319 2.732216 -0.259876
H -2.613699 2.364268 1.475943
H 0.646834 -2.501191 -0.284080

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Kaffee/paraxanthine/orca_sscc.inp Normal file
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! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%eprnmr
Nuclei = all H {ssall}
end