/Ta K-Cs

ATOM INFO

Atomic coordinates [Å] (optimized)

193
/Ta K-Cs
U	-2.192135	0.000000	6.880960
U	3.551069	-3.721561	5.130614
U	2.192135	0.000000	6.880960
U	-3.722909	-3.562265	-5.118583
U	-3.551069	-3.721561	5.130614
U	3.722909	-3.562265	-5.118583
U	-5.977771	-3.787783	1.540907
U	5.977771	-3.787783	1.540907
U	0.000000	-6.000697	4.239805
U	0.000000	-7.304239	0.128644
U	3.785943	-5.988119	-1.540379
U	5.998070	0.000000	-4.206104
U	-3.785943	-5.988119	-1.540379
U	-5.998070	0.000000	-4.206104
U	0.000000	-2.211624	-6.890794
U	7.284410	0.000000	-0.119346
U	-7.284410	0.000000	-0.119346
Cs	-4.070582	-0.000000	2.816021
K	-2.067422	0.000000	-4.473797
K	3.644683	-1.866563	-1.258655
K	-0.000000	-1.881368	4.054765
K	-3.644683	-1.866563	-1.258655
K	1.918976	-3.808624	1.312365
K	-1.918976	-3.808624	1.312365
K	2.067422	-0.000000	-4.473797
O	5.435366	0.000000	-0.123915
O	-5.435366	0.000000	-0.123915
O	9.128936	0.000000	-0.080299
O	1.673698	-3.839658	-6.366833
O	-3.837946	-1.667295	6.362070
O	2.591057	-2.330799	6.787728
O	-4.767179	-7.504617	-1.916567
O	-7.489788	-0.000000	-5.291729
O	4.767179	-7.504617	-1.916567
O	-9.128936	-0.000000	-0.080299
O	-2.721258	0.000000	8.648690
O	5.684599	-2.321103	-4.608427
O	-2.591057	-2.330799	6.787728
O	-4.491664	-4.623147	6.436778
O	0.000000	-7.501729	5.313541
O	2.721258	0.000000	8.648690
O	4.685327	-4.958234	-3.475166
O	0.739047	-0.000000	-7.448861
O	3.837946	-1.667295	6.362070
O	-3.427048	-5.608395	-3.886715
O	-1.673698	-3.839658	-6.366833
O	1.677819	0.000000	5.098694
O	-4.457650	-2.790543	1.175046
O	-2.349472	-7.289507	-0.178650
O	2.778986	-2.640013	-3.814930
O	-2.630992	-2.789381	3.819269
O	-7.256610	-1.755065	1.542944
O	4.491664	-4.623147	6.436778
O	7.284089	-2.347011	0.192138
O	-0.739047	0.000000	-7.448861
O	-5.593856	-3.421238	3.883115
O	7.489788	0.000000	-5.291729
O	-7.284089	-2.347011	0.192138
O	5.681642	-4.959482	-0.521049
O	7.321439	-0.737233	-2.383862
O	0.000000	-1.698609	-5.107408
O	-5.681642	-4.959482	-0.521049
O	4.457650	-2.790543	1.175046
O	7.493538	-4.769065	1.921374
O	4.942864	-5.689894	0.527254
O	2.333423	-2.585900	-6.778826
O	-2.325758	-5.699966	4.626658
O	4.631900	-4.488261	-6.428757
O	1.757898	-7.276569	-1.529721
O	0.737371	-7.304924	2.394049
O	7.256610	-1.755065	1.542944
O	-0.737371	-7.304924	2.394049
O	5.593856	-3.421238	3.883115
O	-2.778986	-2.640013	-3.814930
O	3.427048	-5.608395	-3.886715
O	4.474829	0.000000	-3.126592
O	-4.474829	-0.000000	-3.126592
O	-1.757898	-7.276569	-1.529721
O	-4.685327	-4.958234	-3.475166
O	2.349472	-7.289507	-0.178650
O	0.000000	-5.455825	0.111676
O	-1.589209	-4.957940	5.666865
O	1.589209	-4.957940	5.666865
O	0.000000	-4.480242	3.158852
O	-5.684599	-2.321103	-4.608427
O	2.630992	-2.789381	3.819269
O	-4.631900	-4.488261	-6.428757
O	2.325758	-5.699966	4.626658
O	-4.942864	-5.689894	0.527254
O	0.000000	-0.738225	7.478835
O	2.784128	-4.467483	-1.183535
O	-7.321439	-0.737233	-2.383862
O	-2.784128	-4.467483	-1.183535
O	-4.934972	-1.578874	-5.639583
O	-2.333423	-2.585900	-6.778826
O	4.934972	-1.578874	-5.639583
O	-0.000000	-9.149249	0.107390
O	-7.493538	-4.769065	1.921374
O	0.000000	-2.728826	-8.660903
O	-4.943414	-4.680632	3.475037
O	-1.677819	0.000000	5.098694
O	4.943414	-4.680632	3.475037
O	7.321439	0.737233	-2.383862
O	0.000000	0.738225	7.478835
O	-7.321439	0.737233	-2.383862
Cs	4.070582	0.000000	2.816021
Cs	0.000000	-4.000726	-2.768379
U	3.551069	3.721561	5.130614
U	-3.722909	3.562265	-5.118583
U	-3.551069	3.721561	5.130614
U	3.722909	3.562265	-5.118583
U	-5.977771	3.787783	1.540907
U	5.977771	3.787783	1.540907
U	0.000000	6.000697	4.239805
U	0.000000	7.304239	0.128644
U	3.785943	5.988119	-1.540379
U	-3.785943	5.988119	-1.540379
U	-0.000000	2.211624	-6.890794
K	3.644683	1.866563	-1.258655
K	0.000000	1.881368	4.054765
K	-3.644683	1.866563	-1.258655
K	1.918976	3.808624	1.312365
K	-1.918976	3.808624	1.312365
O	1.673698	3.839658	-6.366833
O	-3.837946	1.667295	6.362070
O	2.591057	2.330799	6.787728
O	-4.767179	7.504617	-1.916567
O	4.767179	7.504617	-1.916567
O	5.684599	2.321103	-4.608427
O	-2.591057	2.330799	6.787728
O	-4.491664	4.623147	6.436778
O	-0.000000	7.501729	5.313541
O	4.685327	4.958234	-3.475166
O	3.837946	1.667295	6.362070
O	-3.427048	5.608395	-3.886715
O	-1.673698	3.839658	-6.366833
O	-4.457650	2.790543	1.175046
O	-2.349472	7.289507	-0.178650
O	2.778986	2.640013	-3.814930
O	-2.630992	2.789381	3.819269
O	-7.256610	1.755065	1.542944
O	4.491664	4.623147	6.436778
O	7.284089	2.347011	0.192138
O	-5.593856	3.421238	3.883115
O	-7.284089	2.347011	0.192138
O	5.681642	4.959482	-0.521049
O	0.000000	1.698609	-5.107408
O	-5.681642	4.959482	-0.521049
O	4.457650	2.790543	1.175046
O	7.493538	4.769065	1.921374
O	4.942864	5.689894	0.527254
O	2.333423	2.585900	-6.778826
O	-2.325758	5.699966	4.626658
O	4.631900	4.488261	-6.428757
O	1.757898	7.276569	-1.529721
O	0.737371	7.304924	2.394049
O	7.256610	1.755065	1.542944
O	-0.737371	7.304924	2.394049
O	5.593856	3.421238	3.883115
O	-2.778986	2.640013	-3.814930
O	3.427048	5.608395	-3.886715
O	-1.757898	7.276569	-1.529721
O	-4.685327	4.958234	-3.475166
O	2.349472	7.289507	-0.178650
O	-0.000000	5.455825	0.111676
O	-1.589209	4.957940	5.666865
O	1.589209	4.957940	5.666865
O	-0.000000	4.480242	3.158852
O	-5.684599	2.321103	-4.608427
O	2.630992	2.789381	3.819269
O	-4.631900	4.488261	-6.428757
O	2.325758	5.699966	4.626658
O	-4.942864	5.689894	0.527254
O	2.784128	4.467483	-1.183535
O	-2.784128	4.467483	-1.183535
O	-4.934972	1.578874	-5.639583
O	-2.333423	2.585900	-6.778826
O	4.934972	1.578874	-5.639583
O	0.000000	9.149249	0.107390
O	-7.493538	4.769065	1.921374
O	-0.000000	2.728826	-8.660903
O	-4.943414	4.680632	3.475037
O	4.943414	4.680632	3.475037
Cs	0.000000	4.000726	-2.768379
Ta	0.000000	0.000000	0.143875
O	1.404043	0.000000	1.641629
O	-1.404043	0.000000	1.641629
O	0.000000	-1.429676	-1.328123
O	0.000000	1.429676	-1.328123
O	2.091198	0.000000	0.282061
O	-2.091198	0.000000	0.282061
O	0.000000	-2.093554	0.044570
O	0.000000	2.093554	0.044570

Title:	/Ta K-Cs
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/29335
Program:	ADF 2019
Author:	Bo, Carles
Formula:	Cs4O148K12TaU28
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(2V)

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

Type	Value	Units
Electrostatic Energy	-1212.7129	eV
Kinetic Energy	-348.0247	eV
Coulomb (Steric+OrbInt) Energy	1444.7225	eV
XC Energy	-1186.1037	eV
Solvation	-163.5566	eV
Total Bonding Energy	-1465.6755	eV

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment