_W6O19__2-_BP86_no_TZP_no

Title:	_W6O19__2-_BP86_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312922
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O19W6
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	O(H)

ATOM INFO

Atomic coordinates [Å] (optimized)

25
_W6O19__2-_BP86_no_TZP_no
O	0.000000	0.000000	0.000000
W	2.377180	0.000000	0.000000
W	0.000000	2.377180	0.000000
W	-2.377180	0.000000	0.000000
W	0.000000	-2.377180	0.000000
W	0.000000	0.000000	2.377180
W	0.000000	0.000000	-2.377180
O	1.908504	1.908504	0.000000
O	-1.908504	1.908504	0.000000
O	-1.908504	-1.908504	0.000000
O	1.908504	-1.908504	0.000000
O	0.000000	1.908504	1.908504
O	0.000000	-1.908504	1.908504
O	0.000000	-1.908504	-1.908504
O	0.000000	1.908504	-1.908504
O	-1.908504	0.000000	1.908504
O	1.908504	0.000000	1.908504
O	1.908504	0.000000	-1.908504
O	-1.908504	0.000000	-1.908504
O	4.126966	0.000000	0.000000
O	-4.126966	0.000000	0.000000
O	0.000000	0.000000	4.126966
O	0.000000	0.000000	-4.126966
O	0.000000	4.126966	0.000000
O	0.000000	-4.126966	0.000000

MOLECULAR INFO

Charge:	-2
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-188.355454	eV
Kinetic Energy	161.295806	eV
Coulomb (Steric+OrbInt) Energy	-5.806925	eV
XC Energy	-179.419537	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-212.286109	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024375
Orthogonalized Fragments:	0.00072687104926
SCF:	0.00057616030279

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
0.00000000	-0.00000000	-0.00000000	-0.00000000	-0.00000000	-0.00000000

Timing

Factor
Cpu	78.31971200
System	7.12290100
Elapsed	89.32585692

Input file

Report data

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