alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Acetonitrile_TZP

ATOM INFO

Atomic coordinates [Å]

184
alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Acetonitrile_TZP_TMA
P	-0.177178	-0.347239	-1.604243
W	-0.640188	2.496223	-3.764200
W	0.423470	-3.003071	0.745827
W	2.299335	-1.682324	-3.827947
W	3.068230	-1.014096	-0.197834
W	-0.358172	-3.689539	-2.885829
W	-3.521998	0.331411	-2.738762
W	-3.007379	-2.302667	-0.586018
W	-0.874298	-1.041123	-5.051588
W	2.511495	1.858414	-2.537926
O	0.272616	1.085961	-2.015971
O	-1.707837	-0.409701	-1.314778
O	0.656066	-0.890401	-0.404182
O	0.108438	-1.313530	-2.853277
O	-2.511916	-0.683710	-4.080569
O	-2.030833	-3.196890	-2.031940
O	3.071320	0.700718	-1.088342
O	2.512525	0.230617	-3.638896
O	-1.486079	-2.740625	0.526567
O	-0.484010	0.841586	-4.802923
O	0.383049	-3.694661	-1.093190
O	-2.356269	1.810924	-3.187540
O	2.907954	-1.790022	-1.989546
O	2.095792	3.217896	-1.226943
O	-4.081755	-1.342754	-1.905594
O	2.736465	-0.086077	1.471537
O	-1.036493	-2.935867	-4.565738
O	1.298274	2.700843	-3.810344
O	0.352053	-1.863819	2.307251
O	1.044275	-1.369980	-5.303366
O	-3.604987	-1.065045	0.781754
O	-4.062093	1.304431	-1.154995
O	1.447049	-3.439936	-3.605921
O	-0.736452	3.794231	-2.325966
O	2.332090	-2.650776	0.567986
O	-1.090211	3.548063	-5.090557
O	0.480867	-4.553814	1.557575
O	3.736912	-2.134747	-4.721419
O	4.780530	-1.322681	0.022602
O	-0.592799	-5.399367	-3.186306
O	-4.930296	0.655397	-3.727509
O	-4.109596	-3.615439	-0.227528
O	-1.429969	-1.088857	-6.712549
O	4.037892	2.502185	-3.105070
P	-0.895712	2.111347	1.553652
W	-1.315598	4.808138	-0.788336
W	-0.264097	-0.691024	3.718532
W	0.520806	4.346649	3.973031
W	2.387430	1.293309	2.780340
W	-2.150282	2.351676	4.908954
W	-4.201630	2.645128	0.238352
W	-3.698530	0.008743	2.388731
W	-2.644068	5.003719	2.739433
W	1.833624	4.169350	0.440494
O	-0.278714	2.991496	0.426267
O	-2.263334	1.499794	1.125089
O	0.099992	1.014623	2.038979
O	-1.181595	3.076230	2.804983
O	-3.850044	3.851418	1.748380
O	-3.366133	1.332382	3.801895
O	2.514371	2.607448	1.369803
O	1.192587	4.751842	2.200109
O	-2.046407	-0.816360	2.977920
O	-1.818374	5.369696	1.029050
O	-0.949955	0.837012	4.737587
O	-2.923550	3.727957	-0.734015
O	1.574836	2.729117	3.849150
O	-4.851351	1.287480	1.478862
O	-3.076610	3.992897	4.368395
O	0.528397	5.331696	-0.421186
O	-0.988937	5.555766	3.634578
O	-0.599734	3.480076	5.331202
O	1.552831	-0.024691	3.952743
O	-1.877895	6.246579	-1.614139
O	-0.332067	-1.864119	5.022059
O	1.516263	5.363775	4.996651
O	3.982108	1.375175	3.507807
O	-2.820833	2.117443	6.511392
O	-5.726670	3.352406	-0.247825
O	-4.903937	-0.924206	3.249330
O	-3.628463	6.433135	2.983711
O	3.247064	5.200513	0.371081
N	-7.909429	-1.614295	-0.539268
C	-9.408438	-1.734900	-0.448338
C	-7.285823	-2.166877	0.716542
C	-7.413360	-2.389825	-1.733702
C	-7.531015	-0.164046	-0.691299
H	-9.845450	-1.326192	-1.363743
H	-9.749907	-1.169519	0.423147
H	-9.665528	-2.792414	-0.341577
H	-6.197818	-2.090829	0.629914
H	-7.586192	-3.213217	0.820532
H	-7.644580	-1.581589	1.567759
H	-7.905918	-1.997503	-2.628051
H	-7.669294	-3.443524	-1.591685
H	-6.328689	-2.259238	-1.807162
H	-6.440274	-0.090826	-0.744551
H	-7.907212	0.385133	0.176508
H	-7.986672	0.217586	-1.609400
C	6.186701	5.238729	6.381222
N	5.629519	4.094600	5.575478
H	7.131453	5.554676	5.930263
H	6.349221	4.894381	7.406141
H	5.463630	6.059111	6.365242
C	4.315545	3.650407	6.166857
C	5.406934	4.538696	4.153062
C	6.600497	2.942379	5.592022
H	3.956563	2.794532	5.587225
H	3.607437	4.481667	6.093753
H	4.481043	3.369465	7.210601
H	6.365894	4.853792	3.732089
H	4.701626	5.374676	4.158389
H	4.995855	3.693004	3.592917
H	6.170872	2.127601	5.001642
H	6.747679	2.626494	6.628456
H	7.546722	3.279253	5.159326
C	-7.081245	8.523232	-0.832257
N	-5.943362	7.642510	-0.384101
H	-6.734768	9.141385	-1.665049
H	-7.386131	9.151543	0.008947
H	-7.909658	7.884389	-1.150753
C	-6.400757	6.781322	0.764985
C	-5.507562	6.767964	-1.531290
C	-4.788106	8.502491	0.059934
H	-5.564303	6.156765	1.091968
H	-7.231103	6.158324	0.421967
H	-6.725116	7.435567	1.578984
H	-5.196776	7.412098	-2.358482
H	-6.352335	6.142471	-1.831661
H	-4.670523	6.145588	-1.201642
H	-3.973741	7.849812	0.388037
H	-5.123956	9.134407	0.886810
H	-4.468589	9.118321	-0.785077
C	-3.318993	-7.031729	-0.908713
N	-2.443690	-7.415764	0.256224
H	-3.062086	-6.014736	-1.220035
H	-4.362479	-7.074976	-0.584667
H	-3.142955	-7.740124	-1.722835
C	-2.811760	-8.799749	0.726096
C	-0.998497	-7.404335	-0.173128
C	-2.640501	-6.433178	1.381190
H	-2.170200	-9.061309	1.572017
H	-2.656254	-9.497729	-0.101135
H	-3.862519	-8.796136	1.029459
H	-0.740484	-6.397544	-0.514802
H	-0.873386	-8.125268	-0.985700
H	-0.381441	-7.685728	0.684514
H	-2.005893	-6.735007	2.219089
H	-3.694409	-6.444548	1.674798
H	-2.356153	-5.436738	1.029701
C	-2.477096	-3.644985	7.626350
N	-3.196311	-2.321425	7.582711
H	-2.029834	-3.764857	8.617002
H	-1.702315	-3.641352	6.853947
H	-3.202603	-4.440710	7.436803
C	-3.774550	-2.113797	6.206829
C	-2.223390	-1.211458	7.888926
C	-4.306482	-2.316609	8.600967
H	-4.343877	-1.180661	6.205830
H	-4.428192	-2.958163	5.972055
H	-2.947257	-2.059026	5.493097
H	-2.751225	-0.255016	7.821322
H	-1.416147	-1.252691	7.150692
H	-1.832175	-1.362799	8.898753
H	-3.873990	-2.500948	9.588242
H	-5.018789	-3.104839	8.341663
H	-4.795923	-1.338876	8.576215
C	8.256891	-1.944110	0.467135
N	8.387143	-0.452541	0.287573
H	8.603322	-2.202327	1.471861
H	8.874381	-2.438649	-0.287807
H	7.204172	-2.212426	0.341627
C	7.908659	-0.071144	-1.090355
C	9.828215	-0.048199	0.452130
C	7.543063	0.248907	1.320193
H	8.016210	1.010945	-1.206675
H	6.859364	-0.367827	-1.180651
H	8.522098	-0.595947	-1.827839
H	9.902815	1.034755	0.318628
H	10.423266	-0.567587	-0.304160
H	10.155907	-0.332630	1.456200
H	7.900919	-0.039252	2.312979
H	6.503898	-0.063939	1.178379
H	7.647121	1.328080	1.173574

Title:	alpha-_W18O54(PO4)2__6-_BP86_GO-PBE0_SP_Acetonitrile_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327867
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:	Acetonitrile
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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:	3995.38379235
COSMO surface volume:	12761.01123634

Type	Value	Units
Electrostatic Energy	-963.563746	eV
Kinetic Energy	1217.470386	eV
Coulomb (Steric+OrbInt) Energy	-388.739050	eV
XC Energy	-1399.745947	eV
Solvation	-10.305501	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1544.883863	eV


Sum-of-Fragments:	0.00001097876605
Orthogonalized Fragments:	0.00888197811331
SCF:	0.01224481739276

Factor
Cpu	20676.01681500
System	209.97954500
Elapsed	22087.07446313

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