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4,5-Dichloro-2-fluoronitrobenzene |
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ID: API-45549 CAS:2339-78-8 Supplier:APIchem SMILES:Clc1cc(c(cc1Cl)F)[N+](=O)[O-] ChemMol.com FORMULA: C6H2Cl2FNO2
MASS: 209.9900
EXACT MASS: 208.9446619
INTERATOMIC DISTANCES
Cl 1 C 2 C 3 C 4 C 5 C 6
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Cl 1 0.0000
C 2 0.8251 0.0000
C 3 1.4290 0.8250 0.0000
C 4 2.1829 1.4290 0.8250 0.0000
C 5 2.4752 1.6501 1.4290 0.8250 0.0000
C 6 2.1829 1.4290 1.6499 1.4289 0.8250 0.0000
C 7 1.4290 0.8249 1.4288 1.6500 1.4290 0.8251
Cl 8 1.6501 1.4290 2.1827 2.4750 2.1828 1.4290
F 9 3.3002 2.4751 2.1828 1.4290 0.8250 1.4290
N 10 2.8580 2.1828 1.4290 0.8250 1.4290 2.1827
O 11 3.5964 2.8581 2.1829 1.4291 1.6501 2.4751
O 12 2.9747 2.4751 1.6501 1.4290 2.1828 2.8579
C 7 Cl 8 F 9 N 10 O 11 O 12
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C 7 0.0000
Cl 8 0.8251 0.0000
F 9 2.1829 2.8580 0.0000
N 10 2.4750 3.3001 1.6500 0.0000
O 11 2.9747 3.7808 1.4290 0.8251 0.0000
O 12 2.9746 3.7807 2.4751 0.8251 1.4291 0.0000
ATOMIC CHARGES
Cl 1 -0.0811547134
C 2 0.0744607853
C 3 0.0899218386
C 4 0.3178729905
C 5 0.2098433850
C 6 0.0482304681
C 7 0.0708457509
Cl 8 -0.0812854186
F 9 -0.1976567491
N 10 0.0833126563
O 11 0.0415563589
O 12 -0.5759473526
BOND ANGLES
10 4 5 Ntr Car Car 119.999
4 5 6 Car Car Car 119.993
4 5 9 Car Car F 119.999
9 5 6 F Car Car 120.008
5 6 7 Car Car Car 120.002
8 7 2 Cl Car Car 120.005
7 2 3 Car Car Car 119.993
2 7 8 Car Car Cl 120.005
6 5 9 Car Car F 120.008
5 4 10 Car Car Ntr 119.999
4 10 11 Car Ntr O2 120.005
4 10 12 Car Ntr O- 119.999
12 10 11 O- Ntr O2 119.996
11 10 12 O2 Ntr O- 119.996
TORSION ANGLES
1 2 3 4 179.974
7 2 3 4 0.026
2 3 4 5 0.026
2 3 4 10 179.974
3 4 5 6 0.026
3 4 5 9 179.974
10 4 5 6 179.974
10 4 5 9 0.026
4 5 6 7 0.026
9 5 6 7 179.974
5 6 7 2 0.026
5 6 7 8 179.974
6 7 2 1 179.974
6 7 2 3 0.026
8 7 2 1 0.026
8 7 2 3 179.974
3 4 10 11 179.974
3 4 10 12 0.026
5 4 10 11 0.026
5 4 10 12 179.974
COMMENTS
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