Ethylenediaminetetraaceticacid EDTA

EDTA - Energies (measured in Eh)
-------------------------------------------------

One electron energy               : -4781.65784
Two electron energy               :  2010.38102
Nuclear repulsion Energy          :  1677.95248
                                    ----------
Total Energy                 Etot : -1093.32434

Nucleus-Electron  pot.Energy Vne  : -5874.97809
Electron-Electron pot.Energy Vee  :  2010.38102
Nucleus-Nucleus   pot.Energy Vnn  :  1677.95248
                                    ----------
Total potential energy       V    : -2186.64459
Total kinetic   energy       T    :  1093.32025
Virial ratio                -V/T  :     2.00000374

Electronic energy            Eel  : -2771.27682
Electron potential           Vel  : -3864.59707

EDTA - Cartesian Coordinates

36

C  7.75506755E-1  1.01639981E-2  3.25209958E-2
C  -7.46924752E-1  1.01639981E-2  3.25209958E-2
N  1.2848106  -1.37691103  3.25209958E-2
N  -1.2562286  1.39723903  3.25209958E-2
C  7.21694038E-1  -2.05185657  1.22584898
C  -6.93112036E-1  2.07218457  1.22584898
C  1.25947282  -1.40728063  2.49593305
C  -1.17812381  3.51381799  1.29107429
O  2.02995082  -4.83793879E-1  2.54688125
O  -8.94126418E-1  4.31604954  2.1424437
O  1.03969705  -1.67070153  3.89844996
O  -2.04338717  4.29703557  4.40994766E-1
C  -6.93112036E-1  2.07218457  -1.16080699
C  7.21694038E-1  -2.05185657  -1.16080699
C  1.20670582  -3.49349  -1.2260323
C  -1.19141729  1.39562237  -2.4303554
O  -1.93431454  0.44978634  -2.48092933
O  1.94031471  -4.02766922  -4.35127506E-1
O  -9.56296166E-1  1.6466086  -3.83266407
O  0.96641684  -4.56792617  -2.16015957
H  1.10902251  4.98790178E-1  -9.13782681E-1
H  1.10902251  4.98790178E-1  9.78824673E-1
H  -1.08044051  -4.78462182E-1  -9.13782681E-1
H  -1.08044051  -4.78462182E-1  9.78824673E-1
H  1.06936136  -3.11229457  1.2170384
H  -3.83878689E-1  -1.89983594  1.2170384
H  4.16971461E-1  2.09850288  1.11404143
H  -1.08084603  1.5485368  2.13190324
H  1.57063061  -1.0343302  4.35094263
H  -2.07868351  5.1479446  8.48813989E-1
H  -1.07096983  3.12221995  -1.17212662
H  4.16052783E-1  1.9521198  -1.13222713
H  -3.88389459E-1  -2.07817488  -1.04899944
H  1.10942803  -1.52820881  -2.06686125
H  -1.46138677  9.89296154E-1  -4.28480605
H  1.46280433  -5.29737708  -1.8238422
See also the complete, interactive, model of EDTA