kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Dateien nach "Kaffee/theophylline" hochladen

Browse Source
This commit is contained in:
kilian 2026-05-04 11:09:38 +02:00
parent 236d20afc1
commit 88f86bb683
5 changed files with 68 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

12
Kaffee/theophylline/orca.nmrspec Normal file
View File

@ -0,0 +1,12 @@
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 {12 18 19} end
2 {15 16 17} end
end #end equiv nucl block
END #essential end of input

23
Kaffee/theophylline/orca.xyz Normal file
View File

@ -0,0 +1,23 @@
21
Coordinates from ORCA-job orca E -639.913333498444
N 1.53518609486235 0.65918779618706 -0.09216142797091
C 1.70235084033904 -0.74445879713575 -0.13237093172491
N 0.53888106131474 -1.52362537472368 -0.07460802348456
C 0.31000408407286 1.38242021808886 0.00229668729535
C -0.80549581079436 0.47512250732749 0.05367045431934
C -0.69114322318324 -0.91318134576800 0.01770972011977
N -2.16362264309105 0.71170772742445 0.14708818575291
C -2.77479914961248 -0.50871555876673 0.16181304823778
N -1.91022523231234 -1.52129006854116 0.08455662716693
C 0.67775798510526 -2.97311787320878 -0.11319687908872
O 2.81236579515058 -1.25778318053111 -0.21361289780108
O 0.25637901219100 2.61158446166206 0.03277498777849
H 2.49286079715969 2.49789341356693 -0.10611890574404
C 2.77282854266931 1.43104662126030 -0.15235703413642
H -3.86485962733603 -0.61602804644343 0.23049912286897
H 1.18447195040929 -3.28717462040437 -1.04672574057382
H -0.33539642437866 -3.40933123221254 -0.06202747449844
H 1.29010450781251 -3.32543325474389 0.74005027804209
H 3.31954782976527 1.21221291939805 -1.09032000194668
H 3.43506905093241 1.16361262867999 0.69385925859155
H -2.59251693257615 1.63717086288424 0.19353287809640

3
Kaffee/theophylline/orca_nmr.inp Normal file
View File

@ -0,0 +1,3 @@
!TPSS pcSseg-3 autoaux tightscf NMR
*xyzfile 0 1 orca_opt.xyz

23
Kaffee/theophylline/orca_opt.xyz Normal file
View File

@ -0,0 +1,23 @@
21
N 1.535186 0.659188 -0.092161
C 1.702351 -0.744459 -0.132371
N 0.538881 -1.523625 -0.074608
C 0.310004 1.382420 0.002297
C -0.805496 0.475123 0.053670
C -0.691143 -0.913181 0.017710
N -2.163623 0.711708 0.147088
C -2.774799 -0.508716 0.161813
N -1.910225 -1.521290 0.084557
C 0.677758 -2.973118 -0.113197
O 2.812366 -1.257783 -0.213613
O 0.256379 2.611584 0.032775
H 2.492861 2.497893 -0.106119
C 2.772829 1.431047 -0.152357
H -3.864860 -0.616028 0.230499
H 1.184472 -3.287175 -1.046726
H -0.335396 -3.409331 -0.062027
H 1.290105 -3.325433 0.740050
H 3.319548 1.212213 -1.090320
H 3.435069 1.163613 0.693859
H -2.592517 1.637171 0.193533

7
Kaffee/theophylline/orca_sscc.inp Normal file
View File

@ -0,0 +1,7 @@
! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%eprnmr
Nuclei = all H {ssall}
end