Molecular Structure Laboratory/Idealized Geometry Database/dimethylformamide

DMF
(N,N-dimethylformamide)



Symmetry: Cs (this is the most stable conformation among three Cs-optimized)
Optimization program: Gaussian03
Level of theory: rb3lyp/6-311+G(d)
Date: August 25, 2010
Contributor: Ilia A. Guzei, motivated by Nikolay Gerasimchuk, Missouri State University

FRAG command for the INS file, idealized molecular geometry presented with and without H atoms

REM The AFIX template with the H atoms

FRAG 17
O1     8    0.000000    0.000000    0.000000
C2     6    0.000000    1.216399    0.000000
H3     1   -0.860663    1.800161   -0.375004
N4     7    1.011016    2.016546    0.440516
C5     6    2.232877    1.437127    0.972900
H6     1    2.148258    0.353222    0.936030
H7     1    2.389029    1.751013    2.010349
H8     1    3.099015    1.751013    0.380879
C9     6    0.913861    3.462968    0.398184
H10    1    1.706242    3.892418   -0.224184
H11    1   -0.049196    3.757138   -0.021436
H12    1    0.997567    3.892418    1.402277
FEND

FRAG 17
O1     8    0.000000    0.000000    0.000000
C2     6    0.000000    1.216399    0.000000
N4     7    1.011016    2.016546    0.440516
C5     6    2.232877    1.437127    0.972900
C9     6    0.913861    3.462968    0.398184
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

REM The AFIX template with the H atoms

AFIX 176
O1 4 1.00000 0.00000 0.00000 11.00000 0.05
C2 1 1.00000 1.21640 0.00000 11.00000 0.05
H3 2 0.00000 0.00000 0.00000 11.00000 -1.20
N4 3 2.01102 2.01655 0.44052 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
H6 2 0.00000 0.00000 0.00000 11.00000 -1.50
H7 2 0.00000 0.00000 0.00000 11.00000 -1.50
H8 2 0.00000 0.00000 0.00000 11.00000 -1.50
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
H10 2 0.00000 0.00000 0.00000 11.00000 -1.50
H11 2 0.00000 0.00000 0.00000 11.00000 -1.50
H12 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

REM The AFIX template with the H atoms

AFIX 176
O1 4 1.00000 0.00000 0.00000 11.00000 0.05
C2 1 1.00000 1.21640 0.00000 11.00000 0.05
N4 3 2.01102 2.01655 0.44052 11.00000 0.05
C5 1 0.00000 0.00000 0.00000 11.00000 0.05
C9 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
O1 C2 1.2164
O1 H3 2.0303
O1 N4 2.2984
O1 C5 2.8280
O1 H6 2.3698
C2 H3 1.1055
C2 N4 1.3625
C2 C5 2.4456
C2 H6 2.4972
C2 C9 2.4578
C2 H11 2.5413
H3 N4 2.0531
H3 C9 2.5518
H3 H11 2.1478
N4 C5 1.4533
N4 H6 2.0750
N4 H7 2.1057
N4 H8 2.1057
N4 C9 1.4503
N4 H10 2.1081
N4 H11 2.0898
N4 H12 2.1081
C5 H6 1.0878
C5 H7 1.0951
C5 H8 1.0951
C5 C9 2.4848
C5 H10 2.7819
C5 H12 2.7819
H6 H7 1.7793
H6 H8 1.7793
H7 H8 1.7774
H7 C9 2.7760
H7 H12 2.6252
H8 C9 2.7760
H8 H10 2.6252
C9 H10 1.0953
C9 H11 1.0909
C9 H12 1.0953
H10 H11 1.7723
H10 H12 1.7741
H11 H12 1.7723

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