/Minima_Calculations/W04O13H1_int3 W04O13H1_int3

Title:	/Minima_Calculations/W04O13H1_int3 W04O13H1_int3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59124
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HO13W4
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

18
/Minima_Calculations/W04O13H1_int3 W04O13H1_int3
W	0.769900	5.149500	3.119100
W	-0.618000	2.704100	6.811000
W	-1.224300	2.345600	3.501600
W	1.214200	5.360500	6.465900
O	-0.863500	0.902200	2.608900
O	0.379000	6.701800	7.143100
O	-0.300700	3.687600	2.526500
O	0.604100	4.013600	7.608700
O	0.112300	3.984100	5.215800
O	2.199000	4.957400	2.157700
O	-2.124700	3.302700	7.436200
O	-0.068800	6.496700	2.422500
O	-0.091700	1.362600	7.798800
O	-1.214600	1.724600	5.280700
O	1.523800	5.978300	4.700200
O	-2.898900	2.670900	3.180100
O	3.020200	5.396900	7.002000
H	3.271500	5.628400	7.920600

MOLECULAR INFO

Charge:	-1
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
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	-126.1906	eV
Kinetic Energy	136.9412	eV
Coulomb (Steric+OrbInt) Energy	-35.2181	eV
XC Energy	-124.5681	eV
Solvation	-2.6600	eV
Total Bonding Energy	-151.6956	eV

Fit Test

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


Sum-of-Fragments:	0.00000000021496
Orthogonalized Fragments:	0.00015643236172
SCF:	0.00015651374347

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
63.44788940	25.00235624	60.84910614	-14.95409816	-52.97248345	-48.49379124

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.366759	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	46.412	36.363	57.430	140.206
	Internal Energy (kcal.mol-1):	0.889	0.889	40.755	42.533
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	55.316	61.278
	G (kJ.mol-1 // kcal.mol-1)				-14630.9 // -3496.9

Timing

Factor
Cpu	2345.49
System	167.13
Elapsed	2609.01

Report data

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