beta-_SiW12O40__4-__PBE0_no_TZP_no

Title:	beta-_SiW12O40__4-__PBE0_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312944
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 :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

53
beta-_SiW12O40__4-__PBE0_no_TZP_no
Si	-0.000179	0.000000	-0.001953
W	1.069019	1.850530	-2.833378
W	-3.129646	1.662386	-0.068715
W	0.973682	-1.684535	2.970537
W	3.004843	-1.878311	-0.067858
W	0.123976	3.539388	-0.068294
W	0.973682	1.684535	2.970537
W	0.123976	-3.539388	-0.068294
W	-2.137797	0.000000	-2.834592
W	-3.129646	-1.662386	-0.068715
W	1.069019	-1.850530	-2.833378
W	3.004843	1.878311	-0.067858
W	-1.946144	0.000000	2.970386
O	0.769262	1.332442	-0.550060
O	-1.539703	0.000000	-0.548960
O	0.000326	0.000000	1.630221
O	0.769262	-1.332442	-0.550060
O	-0.745503	-1.290780	-3.048049
O	0.154894	2.899306	1.734859
O	-1.649247	-2.855014	-0.259809
O	2.435525	1.582290	1.735242
O	-2.590388	1.316181	1.734919
O	3.297020	0.000000	-0.260241
O	-2.590388	-1.316181	1.734919
O	1.492303	0.000000	-3.048491
O	0.154894	-2.899306	1.734859
O	-0.745503	1.290780	-3.048049
O	2.435525	-1.582290	1.735242
O	-1.649247	2.855014	-0.259809
O	2.036773	3.527077	0.073989
O	-3.186174	-1.357364	-1.965461
O	-0.767145	1.329137	3.697236
O	0.417010	-3.437170	-1.965031
O	2.768449	2.080395	-1.964623
O	-0.767145	-1.329137	3.697236
O	2.768449	-2.080395	-1.964623
O	-4.074655	0.000000	0.073975
O	-3.186174	1.357364	-1.965461
O	2.036773	-3.527077	0.073989
O	0.417010	3.437170	-1.965031
O	1.535633	0.000000	3.698994
O	1.431704	2.479284	-4.377813
O	-4.419888	2.762677	0.128363
O	1.585685	-2.745420	4.158496
O	4.602852	-2.445856	0.128371
O	-0.183119	5.206906	0.129802
O	1.585685	2.745420	4.158496
O	-0.183119	-5.206906	0.129802
O	-2.862588	0.000000	-4.379486
O	-4.419888	-2.762677	0.128363
O	1.431704	-2.479284	-4.377813
O	4.602852	2.445856	0.128371
O	-3.169346	0.000000	4.159995

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-450.226418	eV
Kinetic Energy	618.754223	eV
Coulomb (Steric+OrbInt) Energy	-182.808193	eV
XC Energy	-573.679823	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-587.960211	eV

Fit Test

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


Sum-of-Fragments:	0.00000731775931
Orthogonalized Fragments:	0.00533407701120
SCF:	0.00501172732885

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
-0.00295343	0.00000234	-0.03135458	0.031355

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.29984650	-0.00002231	0.03072534	0.39502194	-0.00002454	-0.69486844

Timing

Factor
Cpu	34912.41759100
System	993.85139400
Elapsed	36164.88405895

Input file

Report data

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