beta-_SiW12O40__4-__B3LYP_no_TZP_no

Title:	beta-_SiW12O40__4-__B3LYP_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312943
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

53
beta-_SiW12O40__4-__B3LYP_no_TZP_no
Si	0.001174	0.000000	-0.001552
W	1.076158	1.863942	-2.861418
W	-3.155459	1.679753	-0.066813
W	0.983688	-1.702873	2.995475
W	3.032323	-1.892869	-0.065821
W	0.122411	3.571167	-0.066413
W	0.983688	1.702873	2.995475
W	0.122411	-3.571167	-0.066413
W	-2.152044	0.000000	-2.862047
W	-3.155459	-1.679753	-0.066813
W	1.076158	-1.863942	-2.861418
W	3.032323	1.892869	-0.065821
W	-1.966857	0.000000	2.995298
O	0.772682	1.336315	-0.551152
O	-1.541951	0.000000	-0.551402
O	0.000916	0.000000	1.634914
O	0.772682	-1.336315	-0.551152
O	-0.750766	-1.300014	-3.084728
O	0.161786	2.930224	1.751920
O	-1.665387	-2.883928	-0.252966
O	2.458137	1.608197	1.752451
O	-2.620650	1.325358	1.751766
O	3.328962	0.000000	-0.251242
O	-2.620650	-1.325358	1.751766
O	1.498894	0.000000	-3.086608
O	0.161786	-2.930224	1.751920
O	-0.750766	1.300014	-3.084728
O	2.458137	-1.608197	1.752451
O	-1.665387	2.883928	-0.252966
O	2.049848	3.550545	0.070526
O	-3.201078	-1.367662	-1.976909
O	-0.772386	1.337510	3.718793
O	0.416839	-3.456364	-1.976790
O	2.784854	2.087863	-1.976884
O	-0.772386	-1.337510	3.718793
O	2.784854	-2.087863	-1.976884
O	-4.100949	0.000000	0.069510
O	-3.201078	1.367662	-1.976909
O	2.049848	-3.550545	0.070526
O	0.416839	3.456364	-1.976790
O	1.546676	0.000000	3.718610
O	1.445359	2.505411	-4.413511
O	-4.458926	2.785266	0.126814
O	1.597086	-2.766484	4.198920
O	4.641472	-2.469833	0.126023
O	-0.182356	5.252767	0.128417
O	1.597086	2.766484	4.198920
O	-0.182356	-5.252767	0.128417
O	-2.891584	0.000000	-4.414498
O	-4.458926	-2.785266	0.126814
O	1.445359	-2.505411	-4.413511
O	4.641472	2.469833	0.126023
O	-3.194507	0.000000	4.198906

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-434.009441	eV
Kinetic Energy	601.187985	eV
Coulomb (Steric+OrbInt) Energy	-187.535057	eV
XC Energy	-523.019000	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-543.375513	eV

Fit Test

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


Sum-of-Fragments:	0.00000731647966
Orthogonalized Fragments:	0.00527538630322
SCF:	0.00490874264074

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
-0.00110272	0.00000280	-0.02150570	0.021506

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.35173846	-0.00001854	0.00632543	0.36187110	0.00000142	-0.71360956

Timing

Factor
Cpu	34319.32745000
System	987.49698100
Elapsed	35550.58571315

Input file

Report data

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