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

Dateien nach "Butadien/p_{0,7}" hochladen

Browse Source
This commit is contained in:
kilian
2026-08-27 13:39:17 +02:00
parent fb3b72fd3b
commit ea7aeab53e
2 changed files with 94 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files
Butadien/p_{0,7}/orca.nmrspec
+16
View File
@@ -0,0 +1,16 @@
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] 31.11 #31.77
NMRREF[6] 179.73 #188.10
NMREquiv
1 {0 5} end
2 {1 4} end
3 {2 3} end
4 {6 15} end
5 {7 8 13 14} end
6 {9 10 11 12} end
end #end equiv nucl block
END #essential end of input
Butadien/p_{0,7}/output
+78
View File
@@ -0,0 +1,78 @@
Reading the GBW file orca_nmr.gbw ... ... done.
Reading the input file orca.nmrspec ... ... done.
---------------------------------------------------------------------------
NMR Spectrum simulated based on computed shieldings and coupling constants
---------------------------------------------------------------------------
NMR Shielding File: orca_nmr.property.txt
NMR Couplings File: orca_sscc.property.txt
Simulated spectrometer frequency : 80.00 MHz
Corresponding spectrometer fieldstrength : 1.88 Tesla
User-defined shielding reference value for nuclei of type 1 : 31.110000 ppm
User-defined shielding reference value for nuclei of type 6 : 179.730000 ppm
Lines coalesce below 1.0000 Hz difference
Printlevel : 0 NAtoms 16
Atom 0, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 1, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 2, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 3, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 4, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 5, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 6, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 7, diagonalizing spin Hamiltonian of size 64 ... ... done.
Atom 8, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 9, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 64 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 64 ... ... done.
Atom 15, diagonalizing spin Hamiltonian of size 2 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
6 5.82 4.00
6 5.83 2.00
6 5.80 6.00
6 5.77 4.00
6 5.76 2.00
7 2.17 40.00
7 2.18 8.00
7 2.15 40.00
7 2.13 80.00
7 2.09 84.00
7 2.11 16.00
7 2.07 76.00
7 2.05 40.00
7 2.03 44.00
7 2.01 12.00
9 1.69 8.00
9 1.67 44.00
9 1.65 24.00
9 1.63 72.00
9 1.61 24.00
9 1.59 44.00
9 1.57 8.00
11 1.74 4.00
11 1.70 12.00
11 1.55 12.00
11 1.51 4.00
14 2.20 4.00
14 1.99 4.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 135.79 4.00
1 31.39 4.00
2 28.19 4.00
-----------------------------------------------------
Total time ... 0.012 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min)
------------------------------------------------------------------------------