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 14:04:38 +02:00
parent c1ef4ba8b4
commit dce4d33842
5 changed files with 10405 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

14
Vanilla/Benzaldehyd/orca.nmrspec Normal file
View File

@ -0,0 +1,14 @@
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 {3 7} end
2 {4 6} end
3 {9 13} end
4 {10 12} end
end #end equiv nucl block
END #essential end of input

2359
Vanilla/Benzaldehyd/orca_nmr.out Normal file
View File

File diff suppressed because it is too large Load Diff

5555
Vanilla/Benzaldehyd/orca_opt.out Normal file
View File

File diff suppressed because it is too large Load Diff

2401
Vanilla/Benzaldehyd/orca_sscc.out Normal file
View File

File diff suppressed because it is too large Load Diff

76
Vanilla/Benzaldehyd/output Normal file
View File

@ -0,0 +1,76 @@
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 14
Atom 0, diagonalizing spin Hamiltonian of size 6 ... ... 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 2 ... ... done.
Atom 7, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 9, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 32 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 16 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
8 10.15 1.00
9 8.00 4.00
9 7.97 6.00
9 7.95 6.00
9 7.92 8.00
9 7.89 6.00
10 7.56 12.00
10 7.53 8.00
10 7.46 6.00
10 7.44 6.00
10 7.51 4.00
10 7.49 8.00
10 7.41 4.00
10 7.39 2.00
11 7.68 1.00
11 7.65 2.00
11 7.63 1.00
11 7.57 2.00
12 7.36 2.00
13 7.91 2.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 195.09 1.00
2 141.47 1.00
3 135.86 4.00
4 133.45 4.00
5 139.15 1.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value -301.9572 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 0.00 5.00
-----------------------------------------------------
Total time ... 0.014 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.006 sec (= 0.000 min)
------------------------------------------------------------------------------