ATP affinity

ATP affinity
Adenosine triphosphate, also known as ATP, is a molecule that carries energy within cells. It is the main energy currency of the cell, and it is an end product of the processes of photophosphorylation (adding a phosphate group to a molecule using energy from light), cellular respiration, and fermentation.

BASICS

Distribution of charges in a molecule obtained from the Gaussian software package

Dipole moment (field-independent basis, Debye):
X= 18.2301 Y= 6.6841 Z= 1.5737 Tot= 19.4805
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -239.3495 YY= -182.0394 ZZ= -215.1651
XY= -28.3434 XZ= -14.6264 YZ= 1.0178

Mulliken charges and spin densities:

1 P 2.139831 0.000012

2 P 2.034598 0.000000

3 P 2.025807 0.000000

4 N -0.677629 0.689257

5 C 0.411052 -0.005181

6 O -0.865348 0.000000

7 O -0.932526 0.000000

8 O -0.922329 0.000000

9 C 0.350249 -0.668129

10 C 0.029512 0.001580

11 O -0.700523 -0.000072

12 O -0.864283 -0.000011

13 O -0.852734 0.000000

14 O -0.869807 0.000000

15 N -0.703020 0.674014

16 C 0.030321 -0.000693

17 O -0.702245 0.000050

18 O -1.030179 -0.000001

19 N -1.340279 0.000000

20 O -0.864742 0.000000

21 C 0.909102 -0.528260

22 C 0.013808 -0.000013

23 O -0.643050 0.000340

24 C 0.363866 0.623925

25 C -0.079075 0.000014

26 O -0.874683 -0.000021

27 N -0.599525 0.976756

28 C 0.727095 -0.758761

29 N -1.041317 -0.122230

30 C 0.664613 0.069330

31 N -1.066667 0.056100

32 H 0.324211 -0.000087

33 H 0.321075 0.051298

34 H 0.303966 -0.000182

35 H 0.412639 0.000031

36 H 0.484682 0.000001

37 H 0.455551 0.000000

38 H 0.436927 0.000000

39 H 0.271346 0.000084

40 H 0.412737 -0.000014

41 H 0.434024 0.000000

42 H 0.293929 -0.000029

43 H 0.264768 0.000021

44 H 0.279372 -0.000002

45 H 0.349583 -0.059789

46 H 0.471294 0.005451

47 H 0.414003 -0.004790