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

Dateien nach "Vanilla/3-Hydroxybenzaldehyd" hochladen

Browse Source
This commit is contained in:
kilian 2026-07-16 13:34:11 +02:00
parent 23e30cba2c
commit f93c6fbe72
5 changed files with 17091 additions and 0 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

5
Vanilla/3-Hydroxybenzaldehyd/orca.inp Normal file
View File

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

2463
Vanilla/3-Hydroxybenzaldehyd/orca_nmr.out Normal file
View File

File diff suppressed because it is too large Load Diff

12112
Vanilla/3-Hydroxybenzaldehyd/orca_opt.out Normal file
View File

File diff suppressed because it is too large Load Diff

2429
Vanilla/3-Hydroxybenzaldehyd/orca_sscc.out Normal file
View File

File diff suppressed because it is too large Load Diff

82
Vanilla/3-Hydroxybenzaldehyd/output Normal file
View File

@ -0,0 +1,82 @@
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 15
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 6 ... ... done.
Atom 8, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 9, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 10, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 11, diagonalizing spin Hamiltonian of size 8 ... ... done.
Atom 12, diagonalizing spin Hamiltonian of size 16 ... ... done.
Atom 13, diagonalizing spin Hamiltonian of size 2 ... ... done.
Atom 14, diagonalizing spin Hamiltonian of size 8 ... ... done.
-----------------------------------------------------
NMR Peaks for atom type 1, ref value 31.1100 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
9 4.39 1.00
10 6.68 1.00
10 6.57 1.00
10 6.66 1.00
10 6.56 1.00
10 6.64 1.00
10 6.53 1.00
10 6.62 1.00
10 6.52 1.00
11 7.32 1.00
11 7.22 2.00
11 7.12 2.00
12 7.80 1.00
12 7.78 2.00
12 7.69 1.00
12 7.68 2.00
12 7.76 1.00
12 7.66 1.00
13 10.06 1.00
14 7.16 1.00
14 7.14 1.00
14 7.10 1.00
-----------------------------------------------------
NMR Peaks for atom type 6, ref value 179.7300 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
1 164.39 1.00
2 122.95 1.00
3 133.96 1.00
4 123.33 1.00
5 143.41 1.00
6 195.16 1.00
8 124.61 1.00
-----------------------------------------------------
NMR Peaks for atom type 8, ref value 193.0962 ppm :
-----------------------------------------------------
Atom shift[ppm] rel.intensity
0 0.00 5.00
7 498.95 5.00
-----------------------------------------------------
Total time ... 0.008 sec (= 0.000 min)
Time in spin Hamiltonian diagonalization ... 0.000 sec (= 0.000 min)
------------------------------------------------------------------------------