/Tungsten/W10O32_0H W10O32

Title:	/Tungsten/W10O32_0H W10O32_0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/28697
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	O32W10
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]

42
/Tungsten/W10O32_0H W10O32_0H
O	0.048500	-0.011700	0.028600
O	1.696400	-2.743900	-2.492100
W	1.971300	-0.080400	1.364100
W	0.985000	1.632900	-1.310200
W	-1.911800	-0.001700	-1.260800
W	-0.878300	1.610300	1.445100
W	0.939000	-1.692300	-1.339800
O	2.365900	1.284700	0.002800
O	-0.758600	1.343700	-2.108700
O	-2.639700	-1.363300	-0.119700
O	1.154400	-1.439200	2.442900
O	-2.271500	1.309100	0.124500
O	0.855300	1.247600	2.238700
O	2.320300	-1.412600	-0.003800
O	-0.808800	-1.353400	-2.114500
O	-1.636200	0.215200	2.520100
O	0.071100	2.644200	0.066100
O	1.534100	-0.015500	-2.173400
O	0.144600	-3.015000	-0.196700
O	-1.450900	2.986000	2.332000
O	-3.244200	0.186700	-2.354500
O	1.687800	2.868100	-2.319300
O	3.488300	0.055900	2.193100
O	-1.537700	-2.788900	2.295300
O	-4.974400	-2.858200	0.126300
W	-2.432400	-1.107000	3.662700
W	-2.474700	-4.432800	3.634100
W	-0.606600	-4.410700	0.882800
W	0.419800	-2.793300	3.588300
W	-3.458000	-2.722400	0.956900
O	-3.023500	-2.783400	4.497200
O	-1.560700	-5.444600	2.259000
O	0.782000	-4.108100	2.202900
O	-0.682000	-1.442400	4.438000
O	-3.809700	-1.388900	2.325900
O	-2.343000	-4.050600	0.087100
O	-0.732400	-4.141900	4.434400
O	-3.855700	-4.084200	2.321500
O	1.750100	-2.980900	4.684600
O	-0.032400	-5.786600	-0.002900
O	-3.179700	-5.666600	4.643500
O	-3.190900	-0.054900	4.813800

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	-330.6756	eV
Kinetic Energy	338.5795	eV
Coulomb (Steric+OrbInt) Energy	-43.8520	eV
XC Energy	-321.6339	eV
Solvation	-19.7494	eV
Total Bonding Energy	-377.3314	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053482
Orthogonalized Fragments:	0.00037734624030
SCF:	0.00026196829507

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.)

Quadrupole Moment (Buckingham convention)


quad-xx	37.94508707
quad-xy	-59.99335869
quad-xz	49.28658858
quad-yy	-36.58574386
quad-yz	88.57339080
quad-zz	-1.35934321

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.922216	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.130	40.818	183.957	273.906
	Internal Energy (kcal.mol-1):	0.889	0.889	96.853	98.630
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	174.298	180.260
	G (kJ.mol-1 // kcal.mol-1)				-36333.5 // -8683.9

Timing

Factor
Cpu	23893.70
System	351.70
Elapsed	24714.71

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry

Timing