alpha-_SiW12O40__4-_BP86_no_TZP_no

Title:	alpha-_SiW12O40__4-_BP86_no_TZP_no
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312983
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	O40SiW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	T(D)

ATOM INFO

Atomic coordinates [Å] (optimized)

53
alpha-_SiW12O40__4-_BP86_no_TZP_no
Si	0.000000	0.000000	0.000000
W	2.550123	2.550123	0.116728
W	-2.550123	2.550123	-0.116728
W	-2.550123	-2.550123	0.116728
W	2.550123	-2.550123	-0.116728
W	0.116728	2.550123	2.550123
W	-0.116728	-2.550123	2.550123
W	0.116728	-2.550123	-2.550123
W	-0.116728	2.550123	-2.550123
W	-2.550123	0.116728	-2.550123
W	2.550123	-0.116728	-2.550123
W	2.550123	0.116728	2.550123
W	-2.550123	-0.116728	2.550123
O	0.954085	0.954085	0.954085
O	-0.954085	0.954085	-0.954085
O	-0.954085	-0.954085	0.954085
O	0.954085	-0.954085	-0.954085
O	1.161957	1.161957	-3.034461
O	-1.161957	1.161957	3.034461
O	-1.161957	-1.161957	-3.034461
O	1.161957	-1.161957	3.034461
O	-3.034461	1.161957	1.161957
O	3.034461	-1.161957	1.161957
O	-3.034461	-1.161957	-1.161957
O	3.034461	1.161957	-1.161957
O	-1.161957	-3.034461	-1.161957
O	1.161957	3.034461	-1.161957
O	1.161957	-3.034461	1.161957
O	-1.161957	3.034461	1.161957
O	1.528135	1.528135	3.449665
O	-1.528135	1.528135	-3.449665
O	-1.528135	-1.528135	3.449665
O	1.528135	-1.528135	-3.449665
O	3.449665	1.528135	1.528135
O	-3.449665	-1.528135	1.528135
O	3.449665	-1.528135	-1.528135
O	-3.449665	1.528135	-1.528135
O	-1.528135	3.449665	-1.528135
O	1.528135	-3.449665	-1.528135
O	1.528135	3.449665	1.528135
O	-1.528135	-3.449665	1.528135
O	3.771282	3.771282	-0.198891
O	-3.771282	3.771282	0.198891
O	-3.771282	-3.771282	-0.198891
O	3.771282	-3.771282	0.198891
O	-0.198891	3.771282	3.771282
O	0.198891	-3.771282	3.771282
O	-0.198891	-3.771282	-3.771282
O	0.198891	3.771282	-3.771282
O	-3.771282	-0.198891	-3.771282
O	3.771282	0.198891	-3.771282
O	3.771282	-0.198891	3.771282
O	-3.771282	0.198891	3.771282

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-396.903429	eV
Kinetic Energy	318.768075	eV
Coulomb (Steric+OrbInt) Energy	18.299105	eV
XC Energy	-381.956606	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-441.792855	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050712
Orthogonalized Fragments:	0.00149057290490
SCF:	0.00102825173643

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	581.84583300
System	48.73280900
Elapsed	665.10188413

Input file

Report data

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