_W10O32__4-_BP86_no_TZP_no

Title:	_W10O32__4-_BP86_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312936
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O32W10
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(4H)

ATOM INFO

Atomic coordinates [Å] (optimized)

42
_W10O32__4-_BP86_no_TZP_no
W	2.371627	-0.000000	1.940779
W	-2.371627	0.000000	1.940779
W	2.371627	-0.000000	-1.940779
W	-2.371627	0.000000	-1.940779
W	0.000000	2.371627	1.940779
W	-0.000000	-2.371627	1.940779
W	0.000000	2.371627	-1.940779
W	-0.000000	-2.371627	-1.940779
W	-0.000000	-0.000000	4.335492
W	-0.000000	-0.000000	-4.335492
O	-0.000000	-0.000000	1.993374
O	0.000000	0.000000	-1.993374
O	1.900677	1.900677	1.922876
O	-1.900677	1.900677	1.922876
O	1.900677	-1.900677	1.922876
O	-1.900677	-1.900677	1.922876
O	1.900677	1.900677	-1.922876
O	-1.900677	1.900677	-1.922876
O	1.900677	-1.900677	-1.922876
O	-1.900677	-1.900677	-1.922876
O	0.000000	1.900090	3.873862
O	-0.000000	-1.900090	3.873862
O	0.000000	1.900090	-3.873862
O	-0.000000	-1.900090	-3.873862
O	0.000000	2.337869	0.000000
O	-0.000000	-2.337869	0.000000
O	1.900090	-0.000000	3.873862
O	-1.900090	0.000000	3.873862
O	1.900090	-0.000000	-3.873862
O	-1.900090	0.000000	-3.873862
O	2.337869	-0.000000	0.000000
O	-2.337869	0.000000	0.000000
O	4.111450	-0.000000	2.201508
O	-4.111450	0.000000	2.201508
O	4.111450	-0.000000	-2.201508
O	-4.111450	0.000000	-2.201508
O	-0.000000	-0.000000	6.109352
O	-0.000000	-0.000000	-6.109352
O	0.000000	4.111450	2.201508
O	-0.000000	-4.111450	2.201508
O	0.000000	4.111450	-2.201508
O	-0.000000	-4.111450	-2.201508

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-310.708656	eV
Kinetic Energy	255.439032	eV
Coulomb (Steric+OrbInt) Energy	9.945157	eV
XC Energy	-303.344827	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-348.669294	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040908
Orthogonalized Fragments:	0.00093414777779
SCF:	0.00071875381782

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
49.68697032	-0.00000000	-0.00000000	49.68697032	0.00000000	-99.37394063

Timing

Factor
Cpu	189.16216700
System	26.17205500
Elapsed	228.56615114

Input file

Report data

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