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kilian 2026-05-04 11:14:29 +02:00
parent 45f43fe457
commit d453ce4a47
5 changed files with 52 additions and 0 deletions
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2
Kaffee/7-methylxanthine/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz

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Kaffee/7-methylxanthine/orca.xyz Normal file
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Coordinates from ORCA-job orca E -600.687708876611
N 1.49214409536755 0.63396480156091 -0.17240186883220
C 1.69439909284534 -0.74993808953442 -0.32585087099616
N 0.51969119520433 -1.50198853540838 -0.26002323564419
C 0.29983371588359 1.37253156360864 0.02933411591962
C -0.82653222428565 0.46954882504634 0.09055947431358
C -0.70869656766770 -0.91479985736863 -0.05840967711265
N -2.18326088171867 0.69560799804924 0.26167792671021
C -2.77585063603268 -0.53474525420084 0.20972000910065
N -1.91377380656301 -1.53682841571507 0.01478793950333
H 2.35025426760290 1.18962890709513 -0.23090579660185
O 2.79785167640593 -1.24279747744679 -0.50143359613152
O 0.29950648224386 2.59819221042478 0.12371863062391
C -2.81024284400772 1.98465445361992 0.50248184488274
H -3.90031721611190 1.89144274199166 0.34263466734510
H -3.86241134812596 -0.65160093894924 0.31970287362027
H -2.38856730195329 2.73844952034899 -0.18743662298539
H -2.61838764200529 2.32756511693905 1.53909649816365
H 0.60834004131837 -2.51363649056128 -0.36826462487909

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Kaffee/7-methylxanthine/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/7-methylxanthine/orca_opt.xyz Normal file
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N 1.492144 0.633965 -0.172402
C 1.694399 -0.749938 -0.325851
N 0.519691 -1.501989 -0.260023
C 0.299834 1.372532 0.029334
C -0.826532 0.469549 0.090559
C -0.708697 -0.914800 -0.058410
N -2.183261 0.695608 0.261678
C -2.775851 -0.534745 0.209720
N -1.913774 -1.536828 0.014788
H 2.350254 1.189629 -0.230906
O 2.797852 -1.242797 -0.501434
O 0.299506 2.598192 0.123719
C -2.810243 1.984654 0.502482
H -3.900317 1.891443 0.342635
H -3.862411 -0.651601 0.319703
H -2.388567 2.738450 -0.187437
H -2.618388 2.327565 1.539096
H 0.608340 -2.513636 -0.368265

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Kaffee/7-methylxanthine/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