/Minima_Calculations/W03O11H0_intlineal W03O11H0_intlineal

Title:	/Minima_Calculations/W03O11H0_intlineal W03O11H0_intlineal
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59073
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O11W3
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

14
/Minima_Calculations/W03O11H0_intlineal W03O11H0_intlineal
O	0.521110	5.099051	-1.368279
O	1.420100	0.137415	-0.469624
O	-1.606573	0.099343	-1.197366
O	-0.198211	2.355875	-0.574230
O	1.860720	2.910217	-2.708999
W	-0.295942	0.367011	-0.002924
O	-0.704073	0.867313	1.670776
O	2.505948	3.542637	0.053419
W	1.192314	3.460469	-1.149418
O	-0.926224	-4.486513	1.006357
O	-3.165217	-2.787141	0.307145
O	-1.164870	-3.459083	-1.691130
W	-1.427528	-3.078536	0.031315
O	-0.396087	-1.621155	0.572759

MOLECULAR INFO

Charge:	-4
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	-88.3437	eV
Kinetic Energy	121.0240	eV
Coulomb (Steric+OrbInt) Energy	-20.1799	eV
XC Energy	-119.3621	eV
Solvation	-25.8377	eV
Total Bonding Energy	-132.6993	eV

Fit Test

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


Sum-of-Fragments:	0.00000000017414
Orthogonalized Fragments:	0.00012341147076
SCF:	0.00013891630202

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
40.69518406	-75.58868684	12.61971469	-102.78540260	31.13721373	62.09021854

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	0.869375	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	45.635	35.245	59.591	140.470
	Internal Energy (kcal.mol-1):	0.889	0.889	28.567	30.345
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	47.795	53.756
	G (kJ.mol-1 // kcal.mol-1)				-12849.3 // -3071.1

Timing

Factor
Cpu	2024.10
System	195.85
Elapsed	2334.58

Report data

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