Dateien nach "Vanilla/4-Hydroxybenzaldehyd" hochladen
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Vanilla/4-Hydroxybenzaldehyd/orca.nmrspec
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Vanilla/4-Hydroxybenzaldehyd/orca.nmrspec
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NMRShieldingFile = "orca_nmr" #property file for shieldings
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NMRCouplingFile = "orca_sscc" #property file for couplings
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NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
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PrintLevel = 0 #PrintLevel for debugging info
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NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
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NMRREF[1] 31.11 #31.77
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NMRREF[6] 179.73 #188.10
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NMREquiv
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1 {3 8} end
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2 {4 7} end
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3 {10 14} end
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4 {11 13} end
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end #end equiv nucl block
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END #essential end of input
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Vanilla/4-Hydroxybenzaldehyd/orca_nmr.inp
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Vanilla/4-Hydroxybenzaldehyd/orca_nmr.inp
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!TPSS pcSseg-3 autoaux tightscf NMR
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%PAL NPROCS 10 END
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*xyzfile 0 1 orca_opt.xyz
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Vanilla/4-Hydroxybenzaldehyd/orca_opt.xyz
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Vanilla/4-Hydroxybenzaldehyd/orca_opt.xyz
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C -2.621354 0.072548 -0.130339
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O -3.330573 -0.921822 -0.100239
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C -1.145361 0.063104 -0.059157
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C -0.448733 -1.160426 0.050246
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C 0.942877 -1.177710 0.118213
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C 1.667649 0.037161 0.077968
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O 3.020274 0.078227 0.140731
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C 0.980321 1.265797 -0.031320
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C -0.413100 1.269294 -0.098814
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H -3.071741 1.109373 -0.218711
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H -1.037662 -2.089994 0.079569
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H 1.487884 -2.132916 0.203743
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H 3.359902 -0.833798 0.213294
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H 1.565475 2.196039 -0.060772
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H -0.955859 2.225123 -0.184410
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Vanilla/4-Hydroxybenzaldehyd/orca_sscc.inp
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Vanilla/4-Hydroxybenzaldehyd/orca_sscc.inp
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! PBE pcJ-3 autoaux tightscf
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*xyzfile 0 1 orca_opt.xyz
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%PAL NPROCS 10 END
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%eprnmr
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Nuclei = all H {ssall}
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end
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Vanilla/4-Hydroxybenzaldehyd/orca_trj.xyz
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Vanilla/4-Hydroxybenzaldehyd/orca_trj.xyz
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Coordinates from ORCA-job orca E -419.985268608392
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C -2.596402 0.131230 -0.074418
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O -3.185945 -0.999533 -0.032262
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C -1.137897 0.114223 -0.064624
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C -0.510146 -1.112736 -0.010985
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C 0.886606 -1.185594 0.000668
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C 1.609414 -0.003754 -0.042727
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O 2.994835 -0.131180 -0.028939
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C 0.997237 1.237206 -0.096834
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C -0.393078 1.263546 -0.106565
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H -3.178461 1.041974 -0.114978
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H -1.038777 -2.055724 0.023928
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H 1.377187 -2.133676 0.042141
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H 3.450537 -0.528115 0.783688
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H 1.593759 2.136996 -0.129583
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H -0.868870 2.225138 -0.148510
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Coordinates from ORCA-job orca E -420.002682582115
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C -2.624709 0.113890 -0.079890
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O -3.287910 -0.935618 -0.043148
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C -1.147973 0.083075 -0.061781
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C -0.491424 -1.156733 -0.002127
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C 0.908927 -1.209354 0.015654
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C 1.644012 -0.010033 -0.020633
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O 3.019797 -0.078497 -0.039180
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C 1.007895 1.235082 -0.082365
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C -0.392096 1.260349 -0.105026
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H -3.164528 1.088978 -0.127905
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H -1.040200 -2.106186 0.027877
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H 1.425403 -2.175450 0.050834
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H 3.425143 -0.502370 0.736381
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H 1.608044 2.152739 -0.115910
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H -0.890384 2.240130 -0.152780
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Coordinates from ORCA-job orca E -420.008002867414
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C -2.632005 0.093027 -0.087396
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O -3.334176 -0.900764 -0.047443
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C -1.150350 0.064839 -0.060396
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C -0.472107 -1.174449 0.009875
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C 0.925483 -1.209648 0.032178
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C 1.665171 -0.001991 -0.002901
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O 3.030811 -0.017834 -0.032892
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C 1.002177 1.238627 -0.073019
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C -0.399528 1.260007 -0.106718
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H -3.120842 1.112824 -0.143758
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H -1.042217 -2.117109 0.036718
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H 1.460187 -2.174370 0.066549
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H 3.389019 -0.572597 0.675569
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H 1.597041 2.164320 -0.105561
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H -0.918665 2.235117 -0.160804
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C -2.632618 0.076005 -0.095525
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O -3.361384 -0.891881 -0.067131
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C -1.149486 0.054901 -0.056171
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C -0.453090 -1.177588 0.029955
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C 0.940361 -1.197299 0.061462
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C 1.676681 0.016492 0.024695
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O 3.036264 0.044216 0.004274
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C 0.989118 1.248359 -0.058423
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C -0.410298 1.262230 -0.106068
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H -3.073257 1.126646 -0.178954
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H -1.040134 -2.111179 0.056838
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H 1.490533 -2.155999 0.104238
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H 3.360026 -0.701509 0.537878
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H 1.576478 2.180005 -0.087629
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H -0.949195 2.226603 -0.169438
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C -2.626678 0.066981 -0.130750
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O -3.367024 -0.895196 -0.066500
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C -1.146584 0.050952 -0.065983
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C -0.442430 -1.174298 0.039743
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C 0.947428 -1.186427 0.093088
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C 1.677520 0.030059 0.058314
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O 3.032808 0.082284 0.070387
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C 0.978077 1.255224 -0.042736
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C -0.416618 1.262814 -0.110707
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H -3.039399 1.132345 -0.185483
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H -1.040421 -2.099859 0.064192
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H 1.504106 -2.139722 0.154430
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H 3.345154 -0.791330 0.374757
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H 1.560735 2.189021 -0.065204
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C -2.620807 0.070248 -0.104450
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O -3.350623 -0.910870 -0.134935
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C -1.145089 0.054563 -0.042117
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C -0.442062 -1.166081 0.068011
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C 0.946495 -1.179739 0.126209
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C 1.671023 0.035205 0.081021
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O 3.023543 0.092020 0.120690
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C 0.971389 1.258527 -0.024837
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C -0.419183 1.264032 -0.089710
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H -1.046648 -2.084820 0.101421
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H 1.553828 2.190410 -0.049649
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C -2.619513 0.071538 -0.129938
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C -1.144468 0.058402 -0.058719
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C -0.444997 -1.162987 0.051186
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C 0.945274 -1.178318 0.117446
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C 1.668143 0.036473 0.074469
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C 0.974775 1.262039 -0.031700
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C -0.416916 1.266368 -0.098530
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C -2.620268 0.072461 -0.130816
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C -1.144831 0.060947 -0.059246
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C 0.944039 -1.178099 0.116652
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C 0.977825 1.264442 -0.032032
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C -0.413441 1.269277 -0.098814
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