WebMO Job Summary

127810: C15H13ON 3,4-diphenyl-isoxazoline, NMR - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) NMR Geom=Connectivity
Method B3LYP
Stoichiometry C15H13NO
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -709.546449629 Hartree
Dipole Moment 3.3098 Debye
Server class (128607)
CPU time 3845.4 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.6996467 0.02333770184
b 0.3591453 0.01197979770
c 0.2770037 0.00923984886

Partial Charges

Atom Symbol Charge
1 C -0.326540  
2 O 0.068825  
3 N -0.553627  
4 C 0.453044  
5 C -0.152768  
6 H 0.093972  
7 C 1.468202  
8 C -0.272463  
9 C -0.215333  
10 C -0.088116  
11 C -0.352707  
12 C -0.813699  
13 H 0.121289  
14 H 0.088645  
15 H 0.085594  
16 H 0.085681  
17 H 0.085198  
18 C 0.938448  
19 C -0.066050  
20 C -0.373547  
21 C -0.035544  
22 C -0.490032  
23 C -0.488184  
24 H 0.102488  
25 H 0.085390  
26 H 0.086578  
27 H 0.087671  
28 H 0.123380  
29 H 0.121361  
30 H 0.132843  

Absolute NMR Shifts

Atom Symbol Isotropic Anisotropy
1 C* 82.5066 68.9745
2 O 71.4205 278.4859
3 N -157.1348 286.9169
4 C* 165.3170 110.8707
5 C* 60.9560 28.2183
6 H* 4.5085 5.3322
7 C* 148.6851 200.3297
8 C* 132.4976 159.9363
9 C* 133.4474 183.1317
10 C* 132.5088 184.8908
11 C* 135.0796 187.7362
12 C* 132.6593 185.3985
13 H* 7.4987 9.8182
14 H* 7.5518 5.9749
15 H* 7.5170 4.4713
16 H* 7.6269 5.0879
17 H* 7.5772 7.7290
18 C* 136.7469 182.2599
19 C* 132.6354 184.9152
20 C* 133.4516 184.5153
21 C* 133.9543 185.1541
22 C* 132.7201 182.8323
23 C* 132.7686 176.8046
24 H* 7.3136 10.3415
25 H* 7.3232 6.5781
26 H* 7.4566 4.8120
27 H* 7.6012 5.1270
28 H* 8.7195 8.2850
29 H* 4.6490 7.4189
30 H* 4.2746 3.6661
*Denotes shift relative to TMS
TMS shielding (C)
TMS shielding (H)
1H NMR Spectrum
13C NMR Spectrum
Peak Width (ppm)
Simulate proton splitting
NMR Field MHz
Proton-proton coupling Hz

Quote

ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON