_W10O32__4-_BP86_no_TZP_Li

Title:	_W10O32__4-_BP86_no_TZP_Li
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312931
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	Li4O32W10
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

46
_W10O32__4-_BP86_no_TZP_Li
W	2.363994	-0.007257	2.016472
W	-2.384761	-0.004551	2.017251
W	2.368738	-0.009541	-2.013006
W	-2.380581	-0.006892	-2.020124
W	-0.009581	2.369805	2.018019
W	-0.012620	-2.381964	2.019680
W	-0.002691	2.367189	-2.017189
W	-0.005528	-2.383142	-2.017857
W	-0.011741	-0.006522	4.362834
W	-0.002371	-0.008128	-4.361956
O	-0.012432	-0.007502	2.002175
O	-0.003511	-0.008958	-2.001733
O	1.916804	1.920543	1.885098
O	-1.936198	1.921535	1.880484
O	1.914369	-1.935115	1.884797
O	-1.938523	-1.932057	1.881804
O	1.922732	1.918158	-1.878929
O	-1.930604	1.919233	-1.885638
O	1.921085	-1.936912	-1.876521
O	-1.932302	-1.933318	-1.885115
O	-0.012425	1.904380	3.885121
O	-0.014077	-1.917859	3.886872
O	-0.000790	1.902494	-3.884550
O	-0.002269	-1.919183	-3.885525
O	-0.007481	2.306683	0.000566
O	-0.010620	-2.323664	-0.000197
O	1.897529	-0.007118	3.884992
O	-1.923677	-0.005316	3.884758
O	1.908625	-0.009318	-3.881156
O	-1.913272	-0.007377	-3.887286
O	2.303082	-0.006653	0.003792
O	-2.319346	-0.006600	-0.002313
O	4.088475	-0.008234	2.180870
O	-4.110037	-0.002218	2.173387
O	4.094094	-0.010888	-2.169218
O	-4.105099	-0.004848	-2.182556
O	-0.011880	-0.005186	6.095000
O	0.000869	-0.007236	-6.094121
O	-0.007847	4.094703	2.177527
O	-0.012053	-4.106862	2.179915
O	-0.000841	4.092019	-2.177701
O	-0.004831	-4.108034	-2.178348
Li	-2.135614	-2.133492	-0.000573
Li	2.135071	-2.172852	0.005318
Li	-2.148206	2.130662	-0.001763
Li	2.136703	2.148643	0.004182

MOLECULAR INFO

Charge:	0
Multiplicity:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-346.772112	eV
Kinetic Energy	272.466962	eV
Coulomb (Steric+OrbInt) Energy	8.746257	eV
XC Energy	-297.650659	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-363.209553	eV

Fit Test

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


Sum-of-Fragments:	0.00000000040891
Orthogonalized Fragments:	0.00137981770922
SCF:	0.00116378691240

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
0.04329652	0.01489564	0.00031257	0.014899

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
17.97823802	-0.26319128	0.07646217	18.19638693	-0.02584973	-36.17462495

Timing

Factor
Cpu	2153.82393200
System	125.20659600
Elapsed	2363.58792090

Input file

Report data

Creative Commons License

This HTML file

Creative Commons License