_W10O32__4-_PBE0_Vacuum_TZP_None

Title:	_W10O32__4-_PBE0_Vacuum_TZP_None
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327900
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O32W10
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(4H)

ATOM INFO

Atomic coordinates [Å] (optimized)

42
_W10O32__4-_PBE0_Vacuum_TZP_None
W	2.325509	0.000000	1.902732
W	-2.325509	-0.000000	1.902732
W	2.325509	0.000000	-1.902732
W	-2.325509	-0.000000	-1.902732
W	-0.000000	2.325509	1.902732
W	0.000000	-2.325509	1.902732
W	-0.000000	2.325509	-1.902732
W	0.000000	-2.325509	-1.902732
W	0.000000	0.000000	4.238807
W	0.000000	0.000000	-4.238807
O	-0.000000	-0.000000	1.958748
O	0.000000	0.000000	-1.958748
O	1.860548	1.860548	1.887454
O	-1.860548	1.860548	1.887454
O	1.860548	-1.860548	1.887454
O	-1.860548	-1.860548	1.887454
O	1.860548	1.860548	-1.887454
O	-1.860548	1.860548	-1.887454
O	1.860548	-1.860548	-1.887454
O	-1.860548	-1.860548	-1.887454
O	-0.000000	1.862176	3.791216
O	0.000000	-1.862176	3.791216
O	-0.000000	1.862176	-3.791216
O	0.000000	-1.862176	-3.791216
O	-0.000000	2.261934	0.000000
O	0.000000	-2.261934	0.000000
O	1.862176	0.000000	3.791216
O	-1.862176	-0.000000	3.791216
O	1.862176	0.000000	-3.791216
O	-1.862176	-0.000000	-3.791216
O	2.261934	0.000000	0.000000
O	-2.261934	-0.000000	0.000000
O	4.019666	0.000000	2.136525
O	-4.019666	-0.000000	2.136525
O	4.019666	0.000000	-2.136525
O	-4.019666	-0.000000	-2.136525
O	0.000000	0.000000	5.964893
O	0.000000	0.000000	-5.964893
O	-0.000000	4.019666	2.136525
O	0.000000	-4.019666	2.136525
O	-0.000000	4.019666	-2.136525
O	0.000000	-4.019666	-2.136525

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-354.977745	eV
Kinetic Energy	496.126472	eV
Coulomb (Steric+OrbInt) Energy	-150.008160	eV
XC Energy	-456.608290	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-465.467723	eV

Fit Test

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


Sum-of-Fragments:	0.00000609557426
Orthogonalized Fragments:	0.00397823141115
SCF:	0.00385874664128

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	-0.00000000	0.000000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
47.65963043	-0.00000000	0.00000000	47.65963043	-0.00000000	-95.31926086

Timing

Factor
Cpu	15575.59967600
System	504.66825700
Elapsed	16198.68330002

Input file

Report data

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