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

Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen

Browse Source
This commit is contained in:
kilian 2026-07-16 13:32:33 +02:00
parent c947b5c15f
commit 2fc475a38c
5 changed files with 2272 additions and 83 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Vanilla/3,4-Dihydroxybenzaldehyd/orca.inp
View File

@ -1,5 +1,5 @@
!PBE D4 DEF2-SVP OPT
%PAL NPROCS 4 END
%PAL NPROCS 10 END
* xyzfile 0 1 orca.xyz

4
Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.inp
View File

@ -1,5 +1,5 @@
!TPSS pcSseg-3 autoaux tightscf NMR
!TPSS pcSseg-3 autoaux tightscf NMR
%PAL NPROCS 4 END
%PAL NPROCS 10 END
*xyzfile 0 1 orca_opt.xyz

2270
Vanilla/3,4-Dihydroxybenzaldehyd/orca_nmr.out
View File

File diff suppressed because it is too large Load Diff

6
Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.inp
View File

@ -1,9 +1,9 @@
!PBE pcJ-3 autoaux tightscf
%PAL NPROCS 4 END
! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%PAL NPROCS 10 END
%eprnmr
Nuclei = all H {ssall}
end

73
Vanilla/3,4-Dihydroxybenzaldehyd/output Normal file
View File

@ -0,0 +1,73 @@
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 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 6 ... ... 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 6 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 4 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 4 ... ... 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
10 6.31 1.00
11 6.94 1.00
11 6.84 1.00
12 7.23 1.00
12 7.12 1.00
12 7.20 1.00
12 7.10 1.00
13 9.86 1.00
14 7.39 1.00
14 7.37 1.00
15 4.43 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 158.08 1.00
2 117.79 1.00
3 133.40 1.00
4 134.66 1.00
5 191.41 1.00
7 113.10 1.00
8 149.32 1.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 220.6675 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 22.62 5.00
6 492.82 5.00
9 0.00 5.00
-----------------------------------------------------
Total time ... 0.014 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.002 sec (= 0.000 min)
------------------------------------------------------------------------------