/ExcitedState/10S_State 10S_State

Title:	/ExcitedState/10S_State 10S_State
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10128
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4N2O10U
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

17
/ExcitedState/10S_State 10S_State
U	-0.019538	0.418046	0.158726
O	0.686661	1.353844	2.530073
H	-2.810028	-0.653190	-0.697448
O	-1.292266	0.393900	2.478036
N	0.335838	-0.152129	-2.822385
N	-0.375062	0.989509	3.141371
O	-0.516299	1.213813	4.379773
O	0.832143	-1.118827	0.571577
O	-0.871560	1.954977	-0.253679
O	0.477600	-0.374966	-4.060923
H	2.857917	1.335127	-0.527624
O	-0.725846	-0.517296	-2.211942
O	1.253061	0.442626	-2.158184
O	2.274214	1.652410	0.189582
H	2.769522	1.497287	1.017736
O	-2.313851	-0.813707	0.129164
H	-2.895579	-0.497527	0.848492

MOLECULAR INFO

Charge:

JOB | SCF Converged

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000786335937
Orthogonalized Fragments:	0.00331932730610
SCF:	0.00348966115851

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
31.89757854	7.71076132	5.28228434	-2.37146766	-5.28667343	-29.52611088

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