/Second_Set/18A 18A

Title:	/Second_Set/18A 18A
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/10123
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H6O7U
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]

14
/Second_Set/18A 18A
U	-3.835735	1.268230	-1.100623
O	-4.369111	1.627640	-2.829484
O	-3.451724	0.589073	0.571484
O	-1.768978	0.130972	-2.056296
O	-4.883733	-1.023879	-1.545741
O	-6.194663	1.841587	-0.344019
O	-2.358059	2.888488	-1.010103
H	-6.293806	2.165263	0.573136
H	-5.166462	-1.619236	-0.825198
H	-5.520656	-1.169485	-2.271645
H	-0.974681	0.065751	-1.490543
H	-1.438486	0.467865	-2.912337
H	-6.652602	2.509064	-0.892459
O	-3.625954	3.374320	-0.520014

MOLECULAR INFO

Charge:

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	-53.9087	eV
Kinetic Energy	105.7662	eV
Coulomb (Steric+OrbInt) Energy	-65.4986	eV
XC Energy	-67.1299	eV
Solvation	-1.7038	eV
Total Bonding Energy	-82.4748	eV

Fit Test

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


Sum-of-Fragments:	0.00014854206345
Orthogonalized Fragments:	0.00020367459432
SCF:	0.00022019799388

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
55.08366680	20.27934679	0.01500919	-37.79635439	13.69422061	-17.28731241

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.126535	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.504	29.582	46.305	119.391
	Internal Energy (kcal.mol-1):	0.889	0.889	56.093	57.870
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	38.395	44.356
	G (kJ.mol-1 // kcal.mol-1)				-7861.9 // -1879

Report data

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