alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Water_TZP

ATOM INFO

Atomic coordinates [Å]

184
alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Water_TZP_TMA
P	-0.060983	-0.500992	-1.432924
W	-0.308548	2.355767	-3.596913
W	0.335268	-3.181465	0.933012
W	2.424581	-1.959500	-3.573446
W	3.105160	-1.327096	0.083836
W	-0.356770	-3.834443	-2.720725
W	-3.327510	0.331879	-2.670522
W	-3.014970	-2.322330	-0.508001
W	-0.674063	-1.164351	-4.899608
W	2.766564	1.567383	-2.272016
O	0.474225	0.908430	-1.828635
O	-1.601194	-0.488699	-1.195895
O	0.704618	-1.081892	-0.205505
O	0.221195	-1.480855	-2.672292
O	-2.324161	-0.731423	-3.983605
O	-2.030237	-3.260914	-1.921689
O	3.213303	0.389299	-0.804364
O	2.727702	-0.057774	-3.374453
O	-1.545649	-2.816752	0.652608
O	-0.198397	0.694927	-4.636598
O	0.327678	-3.865051	-0.907368
O	-2.072878	1.751402	-3.081626
O	2.965608	-2.092872	-1.715232
O	2.378687	2.950641	-0.977881
O	-3.996235	-1.315599	-1.862131
O	2.763312	-0.383458	1.742570
O	-0.940614	-3.050864	-4.422246
O	1.640532	2.465591	-3.584219
O	0.270892	-2.052631	2.503728
O	1.236242	-1.585484	-5.088002
O	-3.589113	-1.060310	0.844325
O	-3.862709	1.331584	-1.106217
O	1.482520	-3.672190	-3.380285
O	-0.387675	3.663285	-2.169364
O	2.265672	-2.923613	0.822130
O	-0.662509	3.424871	-4.939456
O	0.286630	-4.738771	1.734469
O	3.867425	-2.481422	-4.418644
O	4.792188	-1.712534	0.355311
O	-0.657657	-5.532349	-3.027697
O	-4.683559	0.728272	-3.706014
O	-4.180339	-3.588548	-0.183340
O	-1.173758	-1.186945	-6.579202
O	4.350629	2.126069	-2.778340
P	-0.752860	1.981613	1.707108
W	-0.964927	4.699240	-0.641724
W	-0.332163	-0.846603	3.893890
W	0.684960	4.153702	4.172418
W	2.438654	1.009899	3.043374
W	-2.106453	2.287173	5.016533
W	-3.983455	2.675503	0.283737
W	-3.682048	0.017484	2.445873
W	-2.404398	4.960852	2.838943
W	2.106338	3.905445	0.687458
O	-0.056008	2.830549	0.601335
O	-2.132763	1.435960	1.231245
O	0.170620	0.838723	2.226164
O	-1.034989	2.961724	2.948181
O	-3.622362	3.860525	1.805653
O	-3.331544	1.328997	3.868742
O	2.677410	2.316287	1.634638
O	1.429706	4.524477	2.421307
O	-2.093572	-0.885430	3.090582
O	-1.499811	5.285821	1.155945
O	-0.977665	0.716066	4.888189
O	-2.617159	3.687906	-0.645102
O	1.661103	2.485594	4.079350
O	-4.739381	1.353647	1.500904
O	-2.935068	3.972389	4.449738
O	0.889392	5.130710	-0.218677
O	-0.754606	5.433892	3.788326
O	-0.517809	3.341195	5.492040
O	1.505650	-0.266058	4.187580
O	-1.429465	6.161574	-1.486808
O	-0.491622	-2.013667	5.192585
O	1.701566	5.117518	5.226618
O	4.009495	1.011609	3.822244
O	-2.840686	2.089543	6.596996
O	-5.452116	3.463552	-0.254228
O	-4.959528	-0.852883	3.268749
O	-3.328675	6.433469	3.050580
O	3.570694	4.867303	0.672669
N	-8.061877	-2.310053	-1.426460
C	-9.481826	-2.779514	-1.609630
C	-7.607956	-2.628273	-0.025417
C	-7.168572	-3.008638	-2.419340
C	-7.992460	-0.822244	-1.653175
H	-9.798549	-2.535399	-2.627417
H	-10.113013	-2.266690	-0.878854
H	-9.512204	-3.860868	-1.449190
H	-6.568954	-2.305200	0.086945
H	-7.684917	-3.708465	0.126129
H	-8.256394	-2.098003	0.677291
H	-7.540375	-2.797636	-3.425958
H	-7.202427	-4.083330	-2.219855
H	-6.149984	-2.624841	-2.302000
H	-6.954666	-0.501179	-1.524645
H	-8.640839	-0.328482	-0.924453
H	-8.331873	-0.611294	-2.671002
C	5.116893	4.363909	8.284949
N	5.131581	3.472960	7.070163
H	6.032769	4.960908	8.288570
H	5.068758	3.732847	9.176634
H	4.238552	5.012751	8.229285
C	3.878780	2.636279	7.043648
C	5.190579	4.318837	5.824515
C	6.337775	2.572045	7.123774
H	3.898089	2.012333	6.144568
H	3.016589	3.309036	7.018245
H	3.855898	2.016614	7.944057
H	6.092043	4.935910	5.865366
H	4.293951	4.944493	5.787564
H	5.223237	3.652020	4.958044
H	6.330231	1.929702	6.239072
H	6.280175	1.968795	8.033814
H	7.235995	3.195362	7.135401
C	-6.031101	9.147245	-1.203189
N	-5.159724	7.990099	-0.787760
H	-5.491530	9.736744	-1.949699
H	-6.245950	9.754047	-0.319066
H	-6.957119	8.748652	-1.627123
C	-5.885290	7.164160	0.242701
C	-4.851311	7.138311	-1.991999
C	-3.875572	8.516014	-0.199786
H	-5.249006	6.322057	0.530255
H	-6.817622	6.801421	-0.198555
H	-6.094732	7.797448	1.109116
H	-4.340260	7.758886	-2.733072
H	-5.792594	6.757694	-2.398141
H	-4.204056	6.313478	-1.680147
H	-3.250057	7.666877	0.091357
H	-4.120197	9.129635	0.671599
H	-3.367983	9.117398	-0.958922
C	-3.065038	-7.251582	-0.864555
N	-2.406634	-7.771608	0.386858
H	-2.707238	-6.235428	-1.053700
H	-4.147846	-7.253524	-0.712372
H	-2.796011	-7.908588	-1.696206
C	-2.885830	-9.174964	0.656811
C	-0.910635	-7.780098	0.204537
C	-2.767106	-6.885848	1.551251
H	-2.403022	-9.536149	1.568848
H	-2.612457	-9.803534	-0.195071
H	-3.971711	-9.152105	0.782774
H	-0.573154	-6.754226	0.029822
H	-0.669219	-8.416206	-0.651493
H	-0.454320	-8.177750	1.115420
H	-2.284175	-7.280369	2.449543
H	-3.854132	-6.893100	1.668770
H	-2.410468	-5.872902	1.343167
C	-3.495240	-2.968841	8.613310
N	-3.463049	-1.471050	8.454346
H	-2.872312	-3.240503	9.469979
H	-3.104936	-3.423159	7.698356
H	-4.530839	-3.277515	8.780626
C	-4.325412	-1.070283	7.285809
C	-2.045803	-1.020080	8.209318
C	-3.987303	-0.822754	9.709453
H	-4.259451	0.015171	7.164550
H	-5.354863	-1.375556	7.492341
H	-3.952035	-1.576790	6.391072
H	-2.042597	0.069842	8.115657
H	-1.688934	-1.477069	7.280480
H	-1.430802	-1.336609	9.056132
H	-3.346522	-1.117378	10.545067
H	-5.012168	-1.165836	9.874859
H	-3.964696	0.262168	9.574822
C	9.147829	0.090314	-1.246814
N	7.852055	0.703317	-1.710585
H	9.720980	0.853543	-0.713167
H	9.700131	-0.257974	-2.123809
H	8.917736	-0.747552	-0.582741
C	7.038078	-0.330719	-2.443763
C	8.143143	1.858524	-2.633421
C	7.074172	1.198446	-0.518956
H	6.110597	0.141525	-2.781631
H	6.822092	-1.153064	-1.755615
H	7.619736	-0.688320	-3.297660
H	7.191082	2.289494	-2.955865
H	8.705393	1.482592	-3.492631
H	8.733162	2.598478	-2.085616
H	7.674428	1.951720	-0.001524
H	6.872826	0.348979	0.140265
H	6.136889	1.633122	-0.879215

Title:	alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Water_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327870
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C24H72N6O62P2W18
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBE0 == 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:	4158.36671635
COSMO surface volume:	12260.64138040

Type	Value	Units
Electrostatic Energy	-962.669653	eV
Kinetic Energy	1216.149979	eV
Coulomb (Steric+OrbInt) Energy	-388.652116	eV
XC Energy	-1399.402844	eV
Solvation	-10.818082	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1545.392723	eV


Sum-of-Fragments:	0.00001097876584
Orthogonalized Fragments:	0.00891282931036
SCF:	0.01226452593149

Factor
Cpu	19786.87024200
System	208.08944800
Elapsed	21137.84331512

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

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:	0
Multiplicity:	1