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kilian 2026-05-04 11:13:24 +02:00
parent e88d079a95
commit 25ae17d4e6
5 changed files with 52 additions and 0 deletions
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2
Kaffee/3-methylxanthine/orca.inp Normal file
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!PBE D4 DEF2-SVP OPT
* xyzfile 0 1 orca.xyz

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Kaffee/3-methylxanthine/orca.xyz Normal file
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Coordinates from ORCA-job orca E -600.685958367595
N 1.49756180392327 0.60820850467771 -0.11917121116451
C 1.70537005232148 -0.77803795008431 -0.22791478875050
N 0.54592498626294 -1.56252180130221 -0.13056862742802
C 0.30897591113883 1.34775001489424 0.08564351967376
C -0.80352143179195 0.43236130947638 0.17608392242185
C -0.67567516728478 -0.95471229559472 0.07356670465139
N -2.15498552314081 0.64621453663390 0.36198673172827
C -2.75155807904748 -0.58119131247226 0.36158263014866
N -1.88291120945114 -1.57828984517161 0.18917317122255
C 0.67179828587603 -3.01130889436539 -0.21450465107377
O 2.81626971234805 -1.26103591771284 -0.39809057187419
O 0.29484795520835 2.57269967744162 0.16368223211334
H 1.02779300768928 -3.43714122059073 0.74660965011037
H 2.35634866700380 1.16074534985399 -0.19562133141183
H -3.83397413742645 -0.70659189741303 0.49265894603103
H 1.40788600738725 -3.26658794649197 -0.99849567090535
H -0.32224681066427 -3.43064610449943 -0.45038951026465
H -2.59171750725239 1.56219036912068 0.47621749947161

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Kaffee/3-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/3-methylxanthine/orca_opt.xyz Normal file
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N 1.497562 0.608209 -0.119171
C 1.705370 -0.778038 -0.227915
N 0.545925 -1.562522 -0.130569
C 0.308976 1.347750 0.085644
C -0.803521 0.432361 0.176084
C -0.675675 -0.954712 0.073567
N -2.154986 0.646215 0.361987
C -2.751558 -0.581191 0.361583
N -1.882911 -1.578290 0.189173
C 0.671798 -3.011309 -0.214505
O 2.816270 -1.261036 -0.398091
O 0.294848 2.572700 0.163682
H 1.027793 -3.437141 0.746610
H 2.356349 1.160745 -0.195621
H -3.833974 -0.706592 0.492659
H 1.407886 -3.266588 -0.998496
H -0.322247 -3.430646 -0.450390
H -2.591718 1.562190 0.476217

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Kaffee/3-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