/ADF/Expansion_Dataset/8B 8B

Title:	/ADF/Expansion_Dataset/8B 8B
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22057
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H4O6U
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)

11
/ADF/Expansion_Dataset/8B 8B
U	-0.003821	0.224376	0.165809
H	-1.888036	-1.797654	0.253145
O	1.632280	-1.269353	0.702794
H	-1.931707	1.593193	-1.262464
H	1.787096	-1.865322	-0.054280
O	-1.582146	-1.208312	0.968323
O	1.573829	1.673073	-0.611060
O	-0.158940	-0.539683	-1.544344
O	0.151612	0.989450	1.872287
O	-1.633032	1.736544	-0.344496
H	1.721366	1.521254	-1.563582

MOLECULAR INFO

Charge:

-2

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	-41.0927	eV
Kinetic Energy	102.7410	eV
Coulomb (Steric+OrbInt) Energy	-62.8730	eV
XC Energy	-68.2280	eV
Solvation	-8.4806	eV
Total Bonding Energy	-77.9333	eV

Fit Test

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


Sum-of-Fragments:	0.00014854153688
Orthogonalized Fragments:	0.00019068835415
SCF:	0.00020665467134

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
-1.32943182	0.26472056	0.47559522	-1.52427152	0.44218487	2.85370335

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.418961	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	43.349	28.753	33.616	105.718
	Internal Energy (kcal.mol-1):	0.889	0.889	38.495	40.272
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	35.241	41.202
	G (kJ.mol-1 // kcal.mol-1)				-7480.3 // -1787.8

Report data

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