beta-_SiW12O40__4-__BP86_no_TZP_no

Title:	beta-_SiW12O40__4-__BP86_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312945
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

53
beta-_SiW12O40__4-__BP86_no_TZP_no
Si	-0.000540	0.000000	-0.001236
W	1.087630	1.884305	-2.888851
W	-3.187503	1.697239	-0.068495
W	0.993294	-1.719956	3.026023
W	3.063319	-1.911413	-0.068419
W	0.123422	3.608158	-0.067344
W	0.993294	1.719956	3.026023
W	0.123422	-3.608158	-0.067344
W	-2.174547	0.000000	-2.889774
W	-3.187503	-1.697239	-0.068495
W	1.087630	-1.884305	-2.888851
W	3.063319	1.911413	-0.068419
W	-1.986004	0.000000	3.025916
O	0.779887	1.350871	-0.558035
O	-1.560834	0.000000	-0.557952
O	0.000070	0.000000	1.653733
O	0.779887	-1.350871	-0.558035
O	-0.761131	-1.318626	-3.122088
O	0.160300	2.967520	1.774934
O	-1.687161	-2.921712	-0.262236
O	2.490253	1.624852	1.774600
O	-2.651695	1.344480	1.774311
O	3.373088	0.000000	-0.261835
O	-2.651695	-1.344480	1.774311
O	1.520456	0.000000	-3.121854
O	0.160300	-2.967520	1.774934
O	-0.761131	1.318626	-3.122088
O	2.490253	-1.624852	1.774600
O	-1.687161	2.921712	-0.262236
O	2.077045	3.597610	0.073277
O	-3.246989	-1.384822	-2.003368
O	-0.782658	1.355782	3.770099
O	0.424862	-3.505437	-2.002765
O	2.823524	2.119481	-2.003291
O	-0.782658	-1.355782	3.770099
O	2.823524	-2.119481	-2.003291
O	-4.155016	0.000000	0.072275
O	-3.246989	1.384822	-2.003368
O	2.077045	-3.597610	0.073277
O	0.424862	3.505437	-2.002765
O	1.566310	0.000000	3.769870
O	1.467059	2.540698	-4.472088
O	-4.519029	2.825098	0.128182
O	1.619291	-2.804572	4.255907
O	4.705693	-2.501453	0.126062
O	-0.186658	5.325234	0.130134
O	1.619291	2.804572	4.255907
O	-0.186658	-5.325234	0.130134
O	-2.931124	0.000000	-4.473796
O	-4.519029	-2.825098	0.128182
O	1.467059	-2.540698	-4.472088
O	4.705693	2.501453	0.126062
O	-3.237380	0.000000	4.256841

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-397.081339	eV
Kinetic Energy	324.647651	eV
Coulomb (Steric+OrbInt) Energy	13.020055	eV
XC Energy	-382.220073	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-441.633706	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050690
Orthogonalized Fragments:	0.00154241991771
SCF:	0.00111324301425

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

Dipole moment

X	Y	Z	Total
0.00044358	-0.00000033	-0.02716456	0.027165

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.35079683	-0.00001790	0.04704922	0.37710716	-0.00000147	-0.72790399

Timing

Factor
Cpu	599.23606100
System	33.84418900
Elapsed	654.48702097

Input file

Report data

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