File:4AcoMET-UB3LYP.png

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Summary

⧼wm-license-information-description⧽
English: Ball and bond-type visualization of isolated 4-AcO-MET molecule.
Atoms: White: Hydrogen, Black: Carbon, Red: Oxygen, Blue: Nitrogen
Molecule.svg
The geometry of this molecule have been calculated with B3LYP.
⧼wm-license-information-date⧽
⧼wm-license-information-source⧽ ⧼Wm-license-own-work⧽
⧼wm-license-information-author⧽ Meisam

Licencing

⧼wm-license-self-one-license⧽

Geometry in Z-matrix

C              
C                  1            B1
C                  2            B2    1            A1
H                  3            B3    2            A2    1            D1    0
C                  3            B4    2            A3    1            D2    0
O                  1            B5    2            A4    5            D3    0
C                  6            B6    1            A5    2            D4    0
C                  7            B7    6            A6    1            D5    0
H                  8            B8    7            A7    6            D6    0
H                  8            B9    7            A8    6            D7    0
H                  8           B10    7            A9    6            D8    0
O                  7           B11    6           A10    1            D9    0
N                  3           B12    2           A11    1           D10    0
H                 13           B13    3           A12    2           D11    0
C                  5           B14    3           A13    2           D12    0
H                 15           B15    5           A14    3           D13    0
H                 15           B16    5           A15    3           D14    0
C                 15           B17    5           A16    3           D15    0
H                 18           B18   15           A17    5           D16    0
H                 18           B19   15           A18    5           D17    0
N                 18           B20   15           A19    5           D18    0
C                 21           B21   18           A20   15           D19    0
H                 22           B22   21           A21   18           D20    0
H                 22           B23   21           A22   18           D21    0
H                 22           B24   21           A23   18           D22    0
C                 21           B25   18           A24   15           D23    0
H                 26           B26   21           A25   18           D24    0
H                 26           B27   21           A26   18           D25    0
C                 26           B28   21           A27   18           D26    0
H                 29           B29   26           A28   21           D27    0
H                 29           B30   26           A29   21           D28    0
H                 29           B31   26           A30   21           D29    0
C                 13           B32    3           A31    2           D30    0
C                 33           B33   13           A32    3           D31    0
H                 34           B34   33           A33   13           D32    0
C                 34           B35   33           A34   13           D33    0
H                 36           B36   34           A35   33           D34    0
C                  1           B37    6           A36    7           D35    0
H                 38           B38    1           A37    6           D36    0
  B1             1.40567762
  B2             2.24908255
  B3             1.08111173
  B4             1.37201299
  B5             1.40157194
  B6             1.37550066
  B7             1.50634359
  B8             1.09752684
  B9             1.09280224
  B10            1.08973610
  B11            1.20543205
  B12            1.38218165
  B13            1.00627929
  B14            1.50331114
  B15            1.09558200
  B16            1.09585169
  B17            1.54241604
  B18            1.10635128
  B19            1.09398661
  B20            1.46519581
  B21            1.45885044
  B22            1.10538858
  B23            1.09466809
  B24            1.09339907
  B25            1.46912484
  B26            1.09744415
  B27            1.09689458
  B28            1.53858440
  B29            1.09419424
  B30            1.09518157
  B31            1.09467510
  B32            1.37799392
  B33            1.39944340
  B34            1.08587382
  B35            1.38817441
  B36            1.08544190
  B37            1.38390017
  B38            1.08456984
  A1           171.30740803
  A2           167.23767877
  A3            38.21065748
  A4           120.21765562
  A5           118.45782374
  A6           109.82734223
  A7           108.37409165
  A8           110.78039838
  A9           109.37729954
  A10          123.64664039
  A11           72.21410811
  A12          125.43174664
  A13          126.00031262
  A14          110.09307773
  A15          108.49958370
  A16          113.00827042
  A17          108.29510251
  A18          108.49281122
  A19          113.09277903
  A20          113.45482462
  A21          114.03004358
  A22          109.40171287
  A23          110.20722270
  A24          112.90966531
  A25          107.19648660
  A26          107.18639661
  A27          117.32501571
  A28          111.78115395
  A29          109.86750437
  A30          111.92408776
  A31          109.22371731
  A32          129.99353886
  A33          121.27750647
  A34          117.47843971
  A35          119.67830363
  A36          118.85181011
  A37          118.88544898
  D1             1.39374546
  D2            -0.79307962
  D3             4.74389265
  D4           -85.41407892
  D5           175.27685844
  D6           -71.89986014
  D7            46.33231765
  D8           168.39489349
  D9            -2.84164382
  D10          179.35360985
  D11         -178.22889919
  D12          179.93119260
  D13         -130.03329212
  D14          -14.16840187
  D15          108.11545645
  D16          -69.79313989
  D17           45.94697297
  D18          164.62595097
  D19           64.52813316
  D20           57.86876473
  D21          178.80615045
  D22          -63.27123096
  D23         -165.35248336
  D24          171.87910642
  D25           57.83491366
  D26          -65.14574239
  D27           60.69929998
  D28         -179.93919153
  D29          -60.57614173
  D30           -0.20980907
  D31         -179.73016176
  D32            0.04004266
  D33         -179.90458120
  D34         -179.99019856
  D35           99.08985723
  D36           -4.07604127

File history

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current21:01, 9 September 2016Thumbnail for version as of 21:01, 9 September 20163,640 × 2,584 (684 KB)Meisam (talk | contribs)=={{int:filedesc}}== {{Information |description={{en|1=Ball and bond-type visualization of isolated 4-AcO-MET molecule. <br>'''Atoms''': White: Hydrogen, Black: Carbon, Red: Oxygen, Blue: Nitrogen}} {{Molecular-geometry|B3LYP}} |date=2016-09-07 |so...
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