/Tungsten-48_Frameworks Se8W48-PBE-OPT

ATOM INFO

Atomic coordinates [Å] (optimized)

232
/Tungsten-48_Frameworks Se8W48-PBE-OPT
W	2.192680	7.630964	11.281641
O	3.789438	8.163631	10.288374
O	2.141944	6.591409	9.127007
O	0.511916	6.822190	11.550232
O	1.251751	9.085847	10.406611
O	3.071339	5.980326	11.786096
O	2.488568	8.480882	12.786226
W	4.175196	7.627202	8.446756
Se	0.707926	6.409297	8.115741
W	-1.371315	6.529426	10.907034
W	-0.452229	9.637274	9.632819
W	4.383886	5.017152	12.830309
O	3.860697	6.830905	6.767754
O	3.034745	9.090447	7.860411
O	5.694596	8.470725	8.215638
O	4.922663	5.976344	9.108064
O	-0.466776	7.398218	8.946277
O	1.090013	7.402694	6.732143
O	-1.328150	8.620384	10.963517
O	-3.067358	6.742157	10.024296
O	-2.001678	6.207582	12.527048
O	-0.981439	4.937037	10.232207
O	-2.087245	9.775533	8.621443
O	0.518674	9.969678	7.993130
O	-0.490730	11.245384	10.345934
O	5.797118	5.767076	11.702450
O	4.467090	6.150082	14.166151
O	5.694231	3.759325	13.526477
O	3.061290	3.795349	13.382619
O	4.517519	3.719378	10.842291
W	2.612101	6.533284	5.218602
W	1.735328	9.638787	6.520413
W	6.353546	5.016362	9.988704
W	-4.481968	6.535107	8.738449
W	-3.604245	9.639756	7.435219
W	5.964803	1.923223	14.134905
W	2.513437	1.890007	13.697491
Se	4.373159	1.962017	10.758555
O	2.683871	8.628813	5.237780
O	1.197456	6.740010	3.932692
O	2.121615	4.939650	5.820397
O	3.916493	6.214538	4.068080
O	0.218302	9.774380	5.334149
O	2.388443	11.248485	6.238096
O	6.377673	3.792484	8.556823
O	7.457946	3.757150	10.962910
O	7.636984	6.140505	9.587592
O	-4.553162	8.630660	8.718258
O	-5.730435	6.832251	7.189202
O	-2.959646	7.403346	7.224553
O	-3.991857	4.941044	8.137480
O	-5.786419	6.217273	9.889157
O	-4.903829	9.091193	6.095374
O	-2.387487	9.969496	5.962373
O	-4.256948	11.249766	7.716716
O	4.428023	1.497064	12.439420
O	6.032686	0.000000	14.308375
O	6.954783	2.309032	15.537646
O	4.235211	1.964616	14.890446
O	7.308989	1.773110	12.747422
O	2.552854	0.000000	14.050169
O	1.634371	1.795048	12.161438
O	1.298481	2.320743	14.907168
O	5.956251	1.497567	10.190085
W	-0.498707	6.527377	3.050013
W	-1.416680	9.636134	4.322769
W	6.439238	1.890475	7.935998
W	8.113848	1.919023	10.992715
W	-6.044633	7.627962	5.509932
Se	-2.577798	6.409219	5.841399
W	5.964803	-1.923223	14.134905
W	2.513437	-1.890007	13.697491
O	-0.541090	8.618358	2.992612
O	-2.381833	6.820540	2.406691
O	-1.402741	7.397333	5.010471
O	0.131559	6.204677	1.430132
O	-0.889007	4.935372	3.725486
O	-1.377740	11.243902	3.608911
O	-3.120824	9.084780	3.549294
O	6.766340	0.000000	7.851522
O	8.176036	1.955003	9.106886
O	4.687032	1.814765	7.680292
O	7.123174	2.303969	6.358743
O	8.300931	0.000000	10.993348
O	9.782189	2.306212	11.398393
O	-5.658919	8.163516	3.667988
O	-4.011787	6.591328	4.830052
O	-7.563848	8.471914	5.740735
O	-6.792349	5.976732	4.849690
O	4.428023	-1.497064	12.439420
O	6.954783	-2.309032	15.537646
O	4.235211	-1.964616	14.890446
O	7.308989	-1.773110	12.747422
O	5.694231	-3.759325	13.526477
O	1.634371	-1.795048	12.161438
O	3.061290	-3.795349	13.382619
O	1.298481	-2.320743	14.907168
W	-4.062436	7.630026	2.674844
W	6.439238	-1.890475	7.935998
W	8.113848	-1.919023	10.992715
W	-8.223492	5.016377	3.970050
Se	4.373159	-1.962017	10.758555
W	4.383886	-5.017152	12.830309
O	-4.942040	5.979749	2.170819
O	-4.358001	8.479547	1.169979
O	5.956251	-1.497567	10.190085
O	6.377673	-3.792484	8.556823
O	8.176036	-1.955003	9.106886
O	4.687032	-1.814765	7.680292
O	7.123174	-2.303969	6.358743
O	7.457946	-3.757150	10.962910
O	9.782189	-2.306212	11.398393
O	-7.667841	5.766974	2.256189
O	-8.246715	3.792470	5.401920
O	-9.328476	3.757106	2.996549
O	-9.506745	6.140485	4.371842
O	-6.387937	3.719294	3.115102
O	4.517519	-3.719378	10.842291
O	5.797118	-5.767076	11.702450
O	4.467090	-6.150082	14.166151
O	3.071339	-5.980326	11.786096
W	-6.255530	5.017102	1.127149
W	6.353546	-5.016362	9.988704
W	-8.307924	1.890471	6.022786
W	-9.984449	1.919025	2.967176
Se	-6.243665	1.961919	3.198809
W	2.192680	-7.630964	11.281641
O	-6.339555	6.150229	-0.208482
O	-7.566470	3.759386	0.431814
O	-4.933383	3.795331	0.573858
O	7.636984	-6.140505	9.587592
O	4.922663	-5.976344	9.108064
O	-8.634982	0.000000	6.107463
O	-7.826377	1.497587	3.768395
O	-10.045481	1.955013	4.853042
O	-6.555567	1.814725	6.277445
O	-8.990877	2.304012	7.600451
O	-10.171459	0.000000	2.966726
O	-9.180760	1.773125	1.211920
O	-11.653053	2.306174	2.562540
O	-6.299654	1.496948	1.517973
O	3.789438	-8.163631	10.288374
O	2.141944	-6.591409	9.127007
O	0.511916	-6.822190	11.550232
O	1.251751	-9.085847	10.406611
O	2.488568	-8.480882	12.786226
W	-7.837535	1.923256	-0.176466
W	-4.385890	1.889968	0.258577
W	4.175196	-7.627202	8.446756
W	-8.307924	-1.890471	6.022786
W	-9.984449	-1.919025	2.967176
Se	0.707926	-6.409297	8.115741
W	-1.371315	-6.529426	10.907034
W	-0.452229	-9.637274	9.632819
O	-7.905597	0.000000	-0.349966
O	-8.828481	2.309090	-1.578521
O	-6.108457	1.964642	-0.933193
O	-4.425531	0.000000	-0.094125
O	-3.505821	1.794966	1.794058
O	-3.171732	2.320695	-0.951912
O	3.860697	-6.830905	6.767754
O	3.034745	-9.090447	7.860411
O	5.694596	-8.470725	8.215638
O	-7.826377	-1.497587	3.768395
O	-8.246715	-3.792470	5.401920
O	-10.045481	-1.955013	4.853042
O	-6.555567	-1.814725	6.277445
O	-8.990877	-2.304012	7.600451
O	-9.180760	-1.773125	1.211920
O	-9.328476	-3.757106	2.996549
O	-11.653053	-2.306174	2.562540
O	-0.466776	-7.398218	8.946277
O	1.090013	-7.402694	6.732143
O	-1.328150	-8.620384	10.963517
O	-3.067358	-6.742157	10.024296
O	-2.001678	-6.207582	12.527048
O	-0.981439	-4.937037	10.232207
O	-2.087245	-9.775533	8.621443
O	0.518674	-9.969678	7.993130
O	-0.490730	-11.245384	10.345934
W	-7.837535	-1.923256	-0.176466
W	-4.385890	-1.889968	0.258577
W	2.612101	-6.533284	5.218602
W	1.735328	-9.638787	6.520413
Se	-6.243665	-1.961919	3.198809
W	-8.223492	-5.016377	3.970050
W	-4.481968	-6.535107	8.738449
W	-3.604245	-9.639756	7.435219
O	-6.299654	-1.496948	1.517973
O	-8.828481	-2.309090	-1.578521
O	-6.108457	-1.964642	-0.933193
O	-7.566470	-3.759386	0.431814
O	-3.505821	-1.794966	1.794058
O	-4.933383	-3.795331	0.573858
O	-3.171732	-2.320695	-0.951912
O	2.683871	-8.628813	5.237780
O	1.197456	-6.740010	3.932692
O	2.121615	-4.939650	5.820397
O	3.916493	-6.214538	4.068080
O	0.218302	-9.774380	5.334149
O	2.388443	-11.248485	6.238096
O	-6.387937	-3.719294	3.115102
O	-7.667841	-5.766974	2.256189
O	-9.506745	-6.140485	4.371842
O	-6.792349	-5.976732	4.849690
O	-4.553162	-8.630660	8.718258
O	-5.730435	-6.832251	7.189202
O	-2.959646	-7.403346	7.224553
O	-3.991857	-4.941044	8.137480
O	-5.786419	-6.217273	9.889157
O	-4.903829	-9.091193	6.095374
O	-2.387487	-9.969496	5.962373
O	-4.256948	-11.249766	7.716716
W	-6.255530	-5.017102	1.127149
W	-0.498707	-6.527377	3.050013
W	-1.416680	-9.636134	4.322769
W	-6.044633	-7.627962	5.509932
Se	-2.577798	-6.409219	5.841399
O	-6.339555	-6.150229	-0.208482
O	-4.942040	-5.979749	2.170819
O	-0.541090	-8.618358	2.992612
O	-2.381833	-6.820540	2.406691
O	-1.402741	-7.397333	5.010471
O	0.131559	-6.204677	1.430132
O	-0.889007	-4.935372	3.725486
O	-1.377740	-11.243902	3.608911
O	-3.120824	-9.084780	3.549294
O	-5.658919	-8.163516	3.667988
O	-4.011787	-6.591328	4.830052
O	-7.563848	-8.471914	5.740735
W	-4.062436	-7.630026	2.674844
O	-4.358001	-8.479547	1.169979

Title:	/Tungsten-48_Frameworks Se8W48-PBE-OPT
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304651
Program:	AMS 2021.103
Author:	Malcolm, Daniel
Formula:	O176Se8W48
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Solvent name:	Water
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
COSMO surface area:	6466.878412
COSMO surface volume:	22061.894365

Type	Value	Units
Electrostatic Energy	-62.226307	eV
Kinetic Energy	66.023889	eV
Coulomb (Steric+OrbInt) Energy	14.161792	eV
XC Energy	-66.448740	eV
Solvation	-25.467397	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-73.956764	eV


Sum-of-Fragments:	0.00000000241214
Orthogonalized Fragments:	0.00701549844589
SCF:	0.00483120803561

Factor
Cpu	27240.572949
System	1384.366482
Elapsed	32517.557349

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Input file

Charge:	-32
Multiplicity:	1