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

Dateien nach "Vanilla/Benzaldehyd" hochladen

Browse Source
This commit is contained in:
kilian 2026-07-16 14:04:59 +02:00
parent dce4d33842
commit d46883ccdc
5 changed files with 163 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
Vanilla/Benzaldehyd/orca.inp Normal file
View File

@ -0,0 +1,5 @@
!PBE D4 DEF2-SVP OPT
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz

5
Vanilla/Benzaldehyd/orca_nmr.inp Normal file
View File

@ -0,0 +1,5 @@
!TPSS pcSseg-3 autoaux tightscf NMR
%PAL NPROCS 10 END
*xyzfile 0 1 orca_opt.xyz

16
Vanilla/Benzaldehyd/orca_opt.xyz Normal file
View File

@ -0,0 +1,16 @@
14
O 2.930846 1.238858 -0.500156
C 2.324808 0.186714 -0.388446
C 0.864306 0.071582 -0.144482
C 0.265356 -1.198621 -0.032167
C -1.112765 -1.309004 0.198142
C -1.893715 -0.147326 0.316410
C -1.299883 1.124331 0.204973
C 0.074678 1.235288 -0.024772
H 2.859307 -0.809543 -0.467104
H 0.891261 -2.101314 -0.127313
H -1.581591 -2.300786 0.285990
H -2.976429 -0.231994 0.497292
H -1.919245 2.029414 0.299024
H 0.573067 2.212399 -0.117394

9
Vanilla/Benzaldehyd/orca_sscc.inp Normal file
View File

@ -0,0 +1,9 @@
! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%PAL NPROCS 10 END
%eprnmr
Nuclei = all H {ssall}
end

128
Vanilla/Benzaldehyd/orca_trj.xyz Normal file
View File

@ -0,0 +1,128 @@
14
Coordinates from ORCA-job orca E -344.901784041034
O 2.827276 1.307298 -0.483303
C 2.319864 0.157938 -0.387410
C 0.869431 0.023247 -0.144833
C 0.258481 -1.205759 -0.030928
C -1.101226 -1.254887 0.195704
C -1.881243 -0.121201 0.314094
C -1.273014 1.110286 0.200617
C 0.088421 1.155053 -0.026260
H 2.885283 -0.759377 -0.472271
H 0.835869 -2.104299 -0.117969
H -1.537718 -2.258192 0.278332
H -2.966149 -0.196315 0.495283
H -1.872302 2.015179 0.291238
H 0.547029 2.131028 -0.112296
14
Coordinates from ORCA-job orca E -344.911998796851
O 2.885498 1.274072 -0.492167
C 2.332592 0.177488 -0.389867
C 0.874140 0.048571 -0.145946
C 0.259296 -1.210802 -0.031041
C -1.116805 -1.287554 0.198673
C -1.899729 -0.135219 0.317312
C -1.290355 1.124817 0.203301
C 0.084085 1.201115 -0.026053
H 2.900505 -0.783365 -0.474764
H 0.860841 -2.127159 -0.121930
H -1.563822 -2.291797 0.283161
H -2.982662 -0.215956 0.498287
H -1.900425 2.035057 0.295657
H 0.556842 2.190731 -0.114626
14
Coordinates from ORCA-job orca E -344.913203027320
O 2.917368 1.249540 -0.497533
C 2.331749 0.186430 -0.389150
C 0.871179 0.063022 -0.145289
C 0.261410 -1.205835 -0.031226
C -1.118609 -1.302842 0.199175
C -1.900799 -0.143035 0.317443
C -1.296709 1.126688 0.204273
C 0.079867 1.223990 -0.025417
H 2.885893 -0.796259 -0.473202
H 0.874411 -2.118430 -0.123979
H -1.573874 -2.302054 0.284949
H -2.983199 -0.226724 0.498174
H -1.911207 2.035235 0.297273
H 0.562521 2.210273 -0.115492
14
Coordinates from ORCA-job orca E -344.913354661618
O 2.929802 1.241954 -0.496585
C 2.328029 0.187940 -0.391730
C 0.867407 0.068511 -0.146390
C 0.262937 -1.201488 -0.032583
C -1.116466 -1.307289 0.198901
C -1.897761 -0.145825 0.317635
C -1.298615 1.125511 0.204737
C 0.076911 1.231686 -0.026035
H 2.872611 -0.804314 -0.467163
H 0.881902 -2.109676 -0.126919
H -1.577165 -2.303199 0.285907
H -2.980150 -0.230444 0.499245
H -1.915317 2.032506 0.298592
H 0.565877 2.214126 -0.117612
14
Coordinates from ORCA-job orca E -344.913231717131
O 2.936398 1.233988 -0.516403
C 2.326273 0.188392 -0.373570
C 0.864558 0.074243 -0.136483
C 0.266503 -1.196206 -0.027195
C -1.112664 -1.311215 0.197980
C -1.893653 -0.148591 0.313269
C -1.300486 1.123748 0.204564
C 0.074627 1.239245 -0.019821
H 2.850969 -0.813366 -0.482385
H 0.893545 -2.098331 -0.120216
H -1.581309 -2.302847 0.283790
H -2.977090 -0.234055 0.489888
H -1.920508 2.028645 0.296480
H 0.572840 2.216348 -0.109901
14
Coordinates from ORCA-job orca E -344.913411486403
O 2.934438 1.236993 -0.500096
C 2.324071 0.187104 -0.389047
C 0.863857 0.072438 -0.144708
C 0.265430 -1.197380 -0.032372
C -1.112664 -1.309536 0.198163
C -1.893431 -0.147640 0.316494
C -1.299932 1.123923 0.205008
C 0.074371 1.236579 -0.024896
H 2.857075 -0.811173 -0.466037
H 0.891038 -2.100170 -0.127612
H -1.580417 -2.301683 0.285910
H -2.976135 -0.232661 0.497516
H -1.919212 2.029077 0.299087
H 0.571515 2.214127 -0.117412
14
Coordinates from ORCA-job orca E -344.913415259953
O 2.931826 1.238414 -0.500100
C 2.324793 0.186835 -0.388608
C 0.864408 0.071627 -0.144619
C 0.265248 -1.198348 -0.032226
C -1.112952 -1.308982 0.198179
C -1.893881 -0.147292 0.316475
C -1.299785 1.124246 0.204957
C 0.074764 1.235420 -0.024864
H 2.859360 -0.809730 -0.466928
H 0.890491 -2.101509 -0.127284
H -1.580721 -2.301245 0.285901
H -2.976576 -0.232077 0.497416
H -1.918905 2.029509 0.298994
H 0.571933 2.213132 -0.117295
14
Coordinates from ORCA-job orca E -344.913416464416
O 2.930846 1.238858 -0.500156
C 2.324808 0.186714 -0.388446
C 0.864306 0.071582 -0.144482
C 0.265356 -1.198621 -0.032167
C -1.112765 -1.309004 0.198142
C -1.893715 -0.147326 0.316410
C -1.299883 1.124331 0.204973
C 0.074678 1.235288 -0.024772
H 2.859307 -0.809543 -0.467104
H 0.891261 -2.101314 -0.127313
H -1.581591 -2.300786 0.285990
H -2.976429 -0.231994 0.497292
H -1.919245 2.029414 0.299024
H 0.573067 2.212399 -0.117394