dimer_2pyr_scalar

Title:	dimer_2pyr_scalar
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/24018
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	C10H12N4O12U2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( SAOP )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

40
dimer_2pyr_scalar
U	1.836000	0.381100	-0.075000
H	0.375300	-1.790900	-1.210400
O	2.415400	2.794800	0.081500
O	-0.292000	1.375900	-0.314100
O	4.103100	1.417900	0.247100
H	-2.809700	2.112500	1.920500
H	-4.490300	0.909900	-1.686800
O	4.456500	3.597500	0.362500
N	3.695600	2.646700	0.235700
O	2.096100	0.416500	-1.868500
O	1.624500	0.284900	1.720300
H	-4.467300	3.961800	2.176000
H	6.171700	-4.318000	0.291700
N	3.560400	-1.456800	0.068600
C	3.572900	-2.299400	1.128800
C	4.478100	-1.632500	-0.911600
C	4.491400	-3.338400	1.240800
C	5.429900	-2.645800	-0.864800
C	5.437500	-3.514700	0.228700
H	2.822500	-2.120300	1.898300
H	4.432700	-0.933700	-1.746400
H	6.148600	-2.746700	-1.676900
H	4.461900	-3.990800	2.112200
H	-6.228500	2.699200	-1.573100
O	-2.102500	-0.376700	-1.871700
O	-1.618600	-0.298300	1.716800
H	-6.225100	4.268100	0.397900
N	-3.581500	1.442900	0.107200
C	-3.580200	2.283500	1.169100
C	-4.524700	1.607300	-0.850400
C	-4.509400	3.310000	1.304700
O	0.294300	-1.360600	-0.333600
H	-0.372600	1.817800	-1.185100
U	-1.834700	-0.369900	-0.078800
O	-2.376400	-2.794200	0.035800
C	-5.489000	2.607300	-0.778900
O	-4.082400	-1.445600	0.231900
C	-5.481900	3.474900	0.315900
N	-3.656800	-2.667900	0.200100
O	-4.403100	-3.631500	0.317500

MOLECULAR INFO

Charge:

0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-236.4472	eV
Kinetic Energy	2506.9901	eV
Coulomb (Steric+OrbInt) Energy	-2280.1395	eV
XC Energy	-253.7380	eV
Solvation	-1.4218	eV
Total Bonding Energy	-264.7563	eV

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
30.79595801	-114.20044577	-1.18335341	-9.26580719	0.43863251	-21.53015082

Report data

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