/Minima_Calculations/W10O32H0_int W10O32H0

Title:	/Minima_Calculations/W10O32H0_int W10O32H0_int
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/59084
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O32W10
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)

42
/Minima_Calculations/W10O32H0_int W10O32H0_int
O	0.048394	-0.011855	0.028736
O	1.696354	-2.743743	-2.492170
W	1.971180	-0.080345	1.364187
W	0.984982	1.632810	-1.310160
W	-1.911608	-0.001962	-1.260911
W	-0.878382	1.610093	1.444966
W	0.938926	-1.692277	-1.339721
O	2.365878	1.284646	0.002841
O	-0.758484	1.343473	-2.108991
O	-2.639768	-1.363325	-0.119680
O	1.153832	-1.438613	2.443177
O	-2.271163	1.308851	0.124319
O	0.855287	1.247595	2.238484
O	2.320172	-1.412596	-0.003696
O	-0.808648	-1.353484	-2.114606
O	-1.635703	0.214999	2.520108
O	0.071240	2.644085	0.066183
O	1.534168	-0.015420	-2.173166
O	0.144332	-3.014776	-0.196591
O	-1.450931	2.985809	2.331980
O	-3.244083	0.186289	-2.354554
O	1.688090	2.867951	-2.319093
O	3.488231	0.056055	2.193281
O	-1.537588	-2.788634	2.295195
O	-4.974546	-2.858424	0.126603
W	-2.432387	-1.107046	3.662706
W	-2.474654	-4.432789	3.634097
W	-0.606831	-4.410418	0.882712
W	0.419776	-2.793317	3.588127
W	-3.458119	-2.722248	0.957029
O	-3.023489	-2.783414	4.497200
O	-1.560728	-5.444534	2.258971
O	0.781846	-4.107776	2.202740
O	-0.682165	-1.442650	4.438088
O	-3.809692	-1.388583	2.325802
O	-2.343125	-4.050388	0.087194
O	-0.732110	-4.141824	4.434292
O	-3.855566	-4.084070	2.321657
O	1.750313	-2.980842	4.684197
O	-0.032614	-5.786185	-0.003232
O	-3.179468	-5.666703	4.643389
O	-3.190893	-0.055024	4.813860

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	-330.7107	eV
Kinetic Energy	338.7043	eV
Coulomb (Steric+OrbInt) Energy	-43.9175	eV
XC Energy	-321.6581	eV
Solvation	-19.7495	eV
Total Bonding Energy	-377.3315	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053482
Orthogonalized Fragments:	0.00037737379361
SCF:	0.00026198892437

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
37.95050547	-59.98744697	49.27412082	-36.57056778	88.56863814	-1.37993769

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.922438	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.130	40.818	183.947	273.895
	Internal Energy (kcal.mol-1):	0.889	0.889	96.856	98.634
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	174.291	180.253
	G (kJ.mol-1 // kcal.mol-1)				-36333.5 // -8683.9

Timing

Factor
Cpu	17509.27
System	175.24
Elapsed	35473.60

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing