/ADF/Expansion_Dataset/14A 14A

Title:	/ADF/Expansion_Dataset/14A 14A
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22051
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H5O7U
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

13
/ADF/Expansion_Dataset/14A 14A
U	-3.715826	1.110052	-1.042878
O	-3.880104	1.720787	-2.801990
O	-3.772474	0.244256	0.613644
O	-1.911813	-0.084800	-1.596948
H	-5.466355	-1.476426	-1.072784
O	-6.315198	1.726945	-0.822076
O	-3.857894	3.153404	-0.166184
O	-2.459471	2.795045	-0.360323
H	-6.546421	1.903592	0.111147
H	-6.428457	2.596093	-1.255740
H	-1.613101	0.074890	-2.512675
H	-6.022929	-0.666821	-2.261476
O	-5.184824	-0.952399	-1.847964

MOLECULAR INFO

Charge:

-1

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	-49.7929	eV
Kinetic Energy	106.0499	eV
Coulomb (Steric+OrbInt) Energy	-65.0816	eV
XC Energy	-70.1540	eV
Solvation	-3.5978	eV
Total Bonding Energy	-82.5764	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206288
Orthogonalized Fragments:	0.00020258191932
SCF:	0.00022002330212

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
32.94914044	26.22141216	-4.88187766	-23.54580180	8.67385675	-9.40333864

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.836987	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.495	29.523	41.556	114.574
	Internal Energy (kcal.mol-1):	0.889	0.889	48.916	50.694
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	37.362	43.324
	G (kJ.mol-1 // kcal.mol-1)				-7895.8 // -1887.1

Report data

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