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kilian 2026-05-04 11:06:32 +02:00
parent c44dde87b2
commit 1aab83cb87
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Kaffee/caffeine/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz

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Kaffee/caffeine/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 {18 19 20} end
3 {21 22 23} end
end #end equiv nucl block
END #essential end of input

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Kaffee/caffeine/orca.xyz Normal file
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Coordinates from ORCA-job orca E -679.143397131088
N 1.53369353887679 0.65511634134925 -0.07105127097679
C 1.70275640118270 -0.74698788754641 -0.13939338377952
N 0.54179505766970 -1.52684505234477 -0.07699786926370
C 0.30877433343911 1.37387397726233 0.05362432269104
C -0.80689810060609 0.46804720183250 0.12242304257863
C -0.68763625404130 -0.92048852701098 0.05177686464089
N -2.16923391042274 0.70659955632973 0.23654223856761
C -2.76413774605564 -0.52311941865884 0.23177566615440
N -1.90005320521893 -1.53447218402293 0.11877768525338
C 0.67914475863519 -2.97499258987989 -0.15088643969349
O 2.81233549674805 -1.25640626169213 -0.24993520220475
O 0.26255033817591 2.60564213457027 0.09068262924226
C -2.80308525273799 2.00551688306875 0.38556094111226
C 2.76882436545409 1.42972618254591 -0.14543144565864
H -3.85412096161466 -0.63189026452856 0.31205766402536
H 1.17710684403423 -3.26702846514447 -1.09615426830275
H -0.33416609641259 -3.41102089956408 -0.10058789033866
H 1.29878549117599 -3.34827824012339 0.68817795217435
H -2.36672632219677 2.71910933337295 -0.33698232334947
H -2.63642360985695 2.41085568972256 1.40385325660749
H -3.88901179334361 1.89858894442767 0.20651611451605
H 3.29485120014195 1.22838928838117 -1.09909892656066
H 3.45003440145441 1.14748135571201 0.68065017406541
H 2.48944102551915 2.49528290194136 -0.07459953150067

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Kaffee/caffeine/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/caffeine/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