gamma-_SiW12O40__4-_PBE0_no_TZP_no

Title:	gamma-_SiW12O40__4-_PBE0_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312940
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2V)

ATOM INFO

Atomic coordinates [Å] (optimized)

53
gamma-_SiW12O40__4-_PBE0_no_TZP_no
W	1.506887	0.000000	3.492938
W	2.955739	1.670862	0.887609
W	-0.000000	3.531139	-0.175839
W	1.677678	1.880708	-2.526805
W	-1.506887	-0.000000	3.492938
W	-2.955739	1.670862	0.887609
W	-2.955739	-1.670862	0.887609
W	2.955739	-1.670862	0.887609
W	0.000000	-3.531139	-0.175839
W	1.677678	-1.880708	-2.526805
W	-1.677678	-1.880708	-2.526805
W	-1.677678	1.880708	-2.526805
O	-0.000000	1.204756	3.423190
O	0.000000	-1.204756	3.423190
O	1.741716	0.000000	-2.837844
O	-1.741716	-0.000000	-2.837844
O	1.423798	-2.860603	0.875554
O	-1.423798	-2.860603	0.875554
O	-1.423798	2.860603	0.875554
O	1.423798	2.860603	0.875554
O	2.822549	-1.583240	-0.993845
O	2.822549	1.583240	-0.993845
O	-2.822549	-1.583240	-0.993845
O	-2.822549	1.583240	-0.993845
O	0.000000	-2.001485	-3.452754
O	-0.000000	2.001485	-3.452754
O	2.607184	-1.358561	2.774529
O	-2.607184	-1.358561	2.774529
O	-2.607184	1.358561	2.774529
O	2.607184	1.358561	2.774529
O	3.899048	0.000000	0.898241
O	-3.899048	-0.000000	0.898241
O	-1.259725	-3.513482	-1.654397
O	1.259725	-3.513482	-1.654397
O	-1.259725	3.513482	-1.654397
O	1.259725	3.513482	-1.654397
O	-1.957945	0.000000	5.139874
O	1.957945	-0.000000	5.139874
O	2.764683	2.443404	-3.716405
O	-2.764683	-2.443404	-3.716405
O	-2.764683	2.443404	-3.716405
O	2.764683	-2.443404	-3.716405
O	4.256316	-2.760666	1.066892
O	-4.256316	-2.760666	1.066892
O	-4.256316	2.760666	1.066892
O	4.256316	2.760666	1.066892
O	0.000000	-5.189548	0.230969
O	-0.000000	5.189548	0.230969
O	0.000000	-1.333695	-0.966511
O	-0.000000	1.333695	-0.966511
O	-1.346040	-0.000000	0.925591
O	1.346040	0.000000	0.925591
Si	0.000000	0.000000	0.000246

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-450.407338	eV
Kinetic Energy	619.464839	eV
Coulomb (Steric+OrbInt) Energy	-183.374019	eV
XC Energy	-573.227732	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-587.544249	eV

Fit Test

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


Sum-of-Fragments:	0.00000731775865
Orthogonalized Fragments:	0.00535802078001
SCF:	0.00498118003410

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
0.00000000	-0.00000000	-0.43209522	0.432095

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
3.81843096	-0.00000000	-0.00000000	2.95500961	-0.00000000	-6.77344056

Timing

Factor
Cpu	35743.91866300
System	1065.37847100
Elapsed	37068.16329908

Input file

Report data

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