/Physisorbed-model Closed-shell-singlet

ATOM INFO

Atomic coordinates [Å] (optimized)

197
/Physisorbed-model Closed-shell-singlet
Mo	-7.676392	-6.001588	-0.205180
Mo	-4.658392	-5.530109	0.006010
Mo	-6.424878	-2.945448	0.143955
Mo	-1.559241	-5.475786	0.148820
Mo	-3.231982	-2.686269	0.325250
Mo	1.697327	-5.227668	0.454336
Mo	-0.057513	-2.543715	0.523318
Mo	-4.976281	-0.045422	0.397936
Mo	-1.779487	0.159463	0.607769
Mo	-3.432063	2.874082	0.690996
Mo	4.729691	-5.162119	0.605770
Mo	3.124649	-2.449868	0.730135
Mo	1.444703	0.252334	0.809477
Mo	-0.244871	2.985995	0.875907
Mo	-1.875805	5.723710	0.911072
Mo	7.931369	-5.235122	0.892595
Mo	6.302215	-2.415677	0.937168
Mo	4.663732	0.323145	1.010001
Mo	2.954597	3.053148	1.075181
Mo	1.274647	5.817194	1.126720
Mo	-0.275124	8.541642	1.155199
Mo	11.304536	-5.221422	1.260356
Mo	9.406930	-2.404211	1.150256
Mo	7.927356	0.210447	1.193569
Mo	6.064472	3.220217	1.272868
Mo	4.514902	5.724253	1.330761
Mo	2.743916	8.733691	1.378362
Mo	1.225303	11.274651	1.347560
S	-6.379410	-4.917670	1.576374
S	-8.347177	-2.592316	1.785854
S	-3.221716	-4.675310	1.743067
S	-4.996443	-2.001837	1.848127
S	-0.093695	-4.564854	1.927855
S	-1.777620	-1.798176	2.052105
S	-3.533755	0.891858	2.113691
S	-5.276779	3.444952	2.330904
S	3.093522	-4.445008	2.222907
S	1.404180	-1.694494	2.257740
S	-0.287307	1.033355	2.323742
S	-1.965438	3.778110	2.383017
S	6.231165	-4.428195	2.369441
S	4.602124	-1.609343	2.460972
S	2.938586	1.106608	2.525523
S	1.240789	3.870025	2.583488
S	-0.430175	6.620408	2.640023
S	-2.074175	9.359019	2.749227
S	9.417659	-4.305353	2.625744
S	7.805844	-1.594622	2.737065
S	6.261595	1.230206	2.694004
S	4.449612	3.914819	2.892484
S	2.857141	6.745729	2.817738
S	1.141389	9.514030	2.954274
S	-6.244858	-4.664544	-1.584716
S	-3.021633	-4.401610	-1.392350
S	-4.820834	-1.796802	-1.267589
S	0.108086	-4.332806	-1.173019
S	-1.586740	-1.577339	-1.078608
S	-6.465344	1.070862	-1.303580
S	-3.342915	1.117702	-0.986869
S	3.278384	-4.201648	-1.030992
S	1.598409	-1.478270	-0.882283
S	-0.096184	1.227685	-0.792964
S	-1.784200	3.938892	-0.725749
S	-3.302457	6.923653	-0.802000
S	6.445391	-4.178242	-0.741432
S	4.801605	-1.400626	-0.674028
S	3.129260	1.300150	-0.593577
S	1.432406	4.045575	-0.529337
S	-0.215795	6.790346	-0.512583
S	9.662380	-4.242096	-0.434639
S	8.032363	-1.415004	-0.550634
S	6.441807	1.416382	-0.352307
S	4.653028	4.113927	-0.431768
S	3.058494	6.907533	-0.233430
S	1.383871	9.634700	-0.358182
S	0.197563	12.884851	-0.371749
S	-7.819021	-7.870563	-1.414631
S	-4.483624	-7.665163	1.160878
S	-1.475916	-7.296221	-1.229353
S	1.537795	-7.370726	0.480244
S	4.911657	-7.301219	0.114841
S	8.118411	-7.299684	1.915553
S	11.721923	-6.976030	0.016202
S	12.987358	-4.699524	2.586149
S	11.386209	-1.496675	1.262461
S	9.745935	1.346411	1.396048
S	7.955636	4.227304	1.441027
S	6.285704	6.923003	1.505881
S	4.584825	9.846358	1.596110
S	3.032259	12.393820	1.551529
O	12.524952	-3.989865	-0.297445
H	13.442020	-4.083463	0.043373
H	-5.918353	3.174239	-1.355064
H	-6.545071	1.561841	2.679732
H	-3.373705	7.552211	3.091248
H	-4.702688	7.078188	1.734606
H	-1.128665	12.578389	-0.447964
H	-1.111375	9.929212	-1.579165
H	-1.500902	10.064363	3.763641
H	-2.710048	10.452057	2.242157
H	-6.031577	4.477576	1.861592
H	-3.124548	6.283175	-1.989727
H	-4.736585	4.202596	3.328256
H	-6.272846	0.449650	-2.498905
O	10.833762	-6.750198	2.882600
H	11.379035	-7.530624	2.645634
O	7.833560	-6.787944	-0.905508
H	8.219078	-7.507407	-0.333360
H	-0.437023	13.747204	2.514034
H	-10.667068	-6.309287	0.712302
H	-7.446351	-1.652134	-2.547632
H	-8.899789	-2.813552	-1.941626
O	-1.581544	-7.249755	1.745923
H	-2.554092	-7.548707	1.610386
O	-4.435421	-7.088564	-1.665406
H	-4.647304	-7.826184	-1.019524
O	-7.371770	-7.659260	1.405815
H	-7.565904	-8.410789	0.787521
H	-6.327279	-7.721668	1.481682
H	-3.413206	-7.172701	-1.690341
H	-1.594823	-6.844575	2.640042
H	0.544453	12.832060	3.960298
H	-9.432397	-6.797297	2.160865
H	6.856454	-7.010534	-0.835326
H	9.859474	-7.046469	2.661881
H	12.286800	-3.053545	-0.045110
H	-7.827457	1.225375	1.246819
H	-4.369302	4.179264	-2.018720
H	-2.756227	9.132606	-0.870622
H	0.454399	12.316464	-1.580064
H	-4.606316	6.530763	-0.706301
H	-7.762998	0.658264	-1.204816
S	-9.266135	-5.048489	-1.913929
S	-0.325303	12.473997	2.980689
S	-1.756215	9.937377	-0.382524
S	-3.766670	6.401519	2.455924
S	-5.036496	4.097130	-0.836410
S	-6.918056	0.476097	1.930775
S	-8.119917	-1.834431	-1.378667
S	-9.652436	-5.701316	1.385838
H	-9.087383	-5.873093	-2.984656
H	-10.486293	-5.584527	-1.635234
H	-7.833355	-1.803148	2.774812
H	-9.122603	-1.572593	1.321338
W	2.520196	-3.755248	-5.999712
W	1.579974	1.253506	-6.044078
W	1.886122	1.260116	-11.139343
W	-0.033271	-4.155491	-8.701368
W	-0.788259	0.878353	-8.551002
W	4.254626	1.628389	-8.630797
W	5.000752	-3.403898	-8.399661
W	4.580575	-0.970178	-5.961294
W	4.670943	-0.805010	-11.069312
W	-0.337496	-1.745552	-11.178921
W	-0.480552	-1.533411	-6.074787
O	1.372212	-2.287218	-9.490139
O	3.107868	-2.014413	-7.655400
O	1.068264	-0.501510	-7.708590
O	2.884941	-0.246742	-9.465934
O	5.295195	-1.978376	-9.672112
O	-0.734786	-2.861912	-7.462654
O	4.897030	0.347662	-7.347000
O	-1.023926	-0.559525	-9.821989
O	1.052077	-2.584114	-5.570907
O	0.847459	-0.291497	-11.634704
O	3.027443	0.088981	-5.535371
O	3.508334	-2.262872	-11.564842
O	2.792341	1.903642	-7.405890
O	3.739141	-4.083015	-9.697938
O	0.531705	1.545522	-9.796526
O	1.371193	-4.419222	-7.409930
O	-0.978925	-3.247785	-10.135038
O	5.637957	-2.231873	-6.996711
O	-1.490407	-0.279660	-7.169187
O	5.264674	0.706368	-10.008906
O	0.930493	-2.975728	-11.980150
O	0.328598	0.014451	-5.242752
O	3.442395	0.420061	-11.937799
O	3.731959	-2.506692	-5.153475
O	4.052250	-4.378181	-7.023971
O	3.121299	2.293721	-10.064080
O	1.163148	-4.833548	-10.076746
O	0.096671	1.868061	-7.143269
O	2.395366	-4.992681	-4.813411
O	1.656073	2.501445	-4.863059
O	1.452459	2.401084	-12.355742
O	-1.050397	-5.520573	-8.434079
O	-2.147431	1.886934	-8.876606
O	5.258218	2.996718	-8.330572
O	6.373240	-4.414459	-8.652741
O	5.707082	-0.500888	-4.750573
O	5.928512	-0.915431	-12.242037
O	-1.540751	-1.644485	-12.408320
O	-1.662182	-1.988100	-4.913320
W	2.446913	-3.810656	-11.102923
O	2.934782	-4.962358	-12.287918
P	2.108275	-1.262543	-8.578434

Title:	/Physisorbed-model Closed-shell-singlet
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/116293
Program:	AMS 2021.101
Author:	Hosseini, Farzaneh: Bo, Carles: Solé Daura, Albert
Formula:	H40Mo28O46PS70W12
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:	5930.04324826
COSMO surface volume:	22566.99952198

Type	Value	Units
Electrostatic Energy	-1263.608737	eV
Kinetic Energy	1172.836922	eV
Coulomb (Steric+OrbInt) Energy	-148.996225	eV
XC Energy	-1015.845883	eV
Solvation	-26.150889	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1281.764802	eV


Sum-of-Fragments:	0.00000001575500
Orthogonalized Fragments:	0.00135927462859
SCF:	0.00312155466193

Factor
Cpu	737815.68659800
System	8066.35611500
Elapsed	775562.19308400

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

Dipole moment

Quadrupole moment

Timing

Input file

Charge:	-3
Multiplicity:	1