alpha-_PW12O40__3-_BP86_no_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

212
alpha-_PW12O40__3-_BP86_no_TZP_TBA
P	-0.206355	0.361791	0.168645
W	2.700147	2.486509	-0.374038
W	-2.391347	3.199248	-0.362729
W	-3.066830	-1.727769	0.886780
W	1.958681	-2.529414	0.493458
W	0.417954	3.338729	2.153083
W	-0.477444	-1.602848	3.220821
W	-0.619462	-2.649575	-1.839292
W	-0.103567	2.354672	-2.884034
W	-2.883613	0.325747	-2.278995
W	2.161091	-0.617315	-2.434923
W	2.513941	0.586090	2.561154
W	-2.581938	1.156418	2.802653
O	0.866931	1.280362	0.833511
O	-1.029340	1.189490	-0.865586
O	-1.159650	-0.200852	1.265448
O	0.502471	-0.820977	-0.559616
O	0.938541	0.733136	-3.116572
O	-0.999409	2.297946	2.951232
O	-1.736289	-1.215651	-2.535671
O	1.017214	-0.351498	3.350777
O	-2.962579	2.203502	1.195027
O	2.729942	-0.996688	1.444923
O	-3.442193	-0.560644	-0.632330
O	2.906974	0.825002	-1.353479
O	-1.866045	-2.652799	-0.326347
O	1.316832	2.916805	-1.671574
O	0.630987	-2.527009	1.904851
O	-0.861670	3.743023	0.732499
O	1.731009	2.274863	3.129977
O	-1.707116	1.364071	-3.422495
O	-1.661469	-0.194290	3.866002
O	0.856654	-1.992572	-2.915932
O	3.470719	1.605801	1.194840
O	-3.666507	-0.291282	2.068134
O	2.855469	-1.891733	-1.118532
O	-3.460104	2.022164	-1.489667
O	-1.310658	3.581077	-1.948196
O	0.716531	-3.465100	-0.665975
O	1.850552	3.741345	0.870150
O	-2.053556	-2.418106	2.394250
O	4.051812	3.431528	-0.931779
O	-3.383367	4.634358	-0.296185
O	-4.481976	-2.759353	0.880407
O	3.045172	-3.809704	0.984116
O	0.397445	4.820705	3.073670
O	-0.269969	-2.581567	4.638391
O	-1.158330	-4.018712	-2.764713
O	0.250837	3.265574	-4.319258
O	-4.231447	-0.035910	-3.331628
O	3.330814	-0.769709	-3.707137
O	3.792908	0.341141	3.732927
O	-3.664109	1.854244	3.965023
N	0.170817	7.970699	0.179428
C	-0.738589	7.160771	1.126579
C	-0.483307	8.147613	-1.189377
C	0.390520	9.338279	0.825349
C	1.500336	7.187367	0.098066
C	-2.093734	7.768826	1.469534
H	-0.139435	6.996879	2.032421
H	-0.867873	6.180248	0.653346
C	-0.957576	6.859232	-1.853842
H	0.258385	8.655219	-1.817268
H	-1.317181	8.842080	-1.029525
C	1.420059	10.277908	0.202397
H	0.668717	9.123354	1.866871
H	-0.595427	9.815370	0.835266
C	2.387673	7.427656	-1.123507
H	1.242972	6.123004	0.164415
H	2.029739	7.442544	1.026329
C	-2.874321	6.808671	2.386926
H	-2.685785	7.947641	0.557827
H	-1.982200	8.734845	1.986062
C	-1.341328	7.081307	-3.327778
H	-1.826347	6.447037	-1.320821
H	-0.174593	6.089425	-1.809283
H	2.423581	9.838545	0.276338
C	1.426843	11.642488	0.922652
H	1.209898	10.441602	-0.865477
H	2.467862	8.495134	-1.369622
H	1.957512	6.927716	-2.003790
C	3.799380	6.870270	-0.871569
H	-2.261821	6.572268	3.270902
H	-3.035784	5.861209	1.853560
C	-4.221250	7.388376	2.823837
C	-2.543183	8.008639	-3.540700
H	-1.564669	6.091835	-3.749553
H	-0.468744	7.461293	-3.884886
H	2.319319	12.189961	0.586025
H	1.562866	11.483477	2.005169
C	0.187064	12.508847	0.672714
H	3.737153	5.804976	-0.605940
H	4.240793	7.386890	-0.002260
C	4.711926	7.032807	-2.089601
H	-4.096669	8.328483	3.383199
H	-4.754042	6.681407	3.473233
H	-4.866770	7.593940	1.957034
H	-2.344373	9.040035	-3.211762
H	-3.423822	7.642788	-2.992822
H	-2.811401	8.057512	-4.604770
H	0.291842	13.485418	1.164140
H	-0.733671	12.051576	1.062052
H	0.042098	12.692604	-0.402135
H	5.712810	6.632609	-1.881496
H	4.822811	8.089752	-2.376460
H	4.314205	6.485091	-2.955484
N	6.400987	-2.203033	2.596321
C	5.989372	-1.808322	1.164170
C	7.510967	-3.241868	2.574478
C	6.890760	-0.929557	3.292570
C	5.112622	-2.733095	3.269765
C	7.069199	-1.192048	0.282032
H	5.141723	-1.122220	1.287085
H	5.591791	-2.722517	0.708786
C	7.228933	-4.475076	1.715370
H	7.677269	-3.535115	3.617347
H	8.409582	-2.716261	2.230037
C	7.190505	-1.007213	4.786429
H	6.098745	-0.187757	3.123290
H	7.785300	-0.624148	2.738973
C	5.260339	-3.696326	4.444988
H	4.534061	-3.218937	2.473729
H	4.564542	-1.828297	3.565176
C	6.510235	-0.941677	-1.130596
H	7.948155	-1.853657	0.208194
H	7.417429	-0.233300	0.694022
C	8.221605	-5.615503	2.006056
H	7.282914	-4.214428	0.647818
H	6.206734	-4.835928	1.897262
H	6.261078	-1.197565	5.338496
C	7.790572	0.321866	5.290014
H	7.892266	-1.824511	5.016135
H	5.894826	-3.285003	5.242501
H	5.723902	-4.640752	4.120319
C	3.865654	-4.006575	5.019393
H	5.625567	-0.291825	-1.060351
H	6.153419	-1.891224	-1.558723
C	7.545163	-0.307391	-2.062676
C	9.677993	-5.303826	1.642553
H	7.889872	-6.498943	1.441011
H	8.154198	-5.893230	3.070997
H	7.787256	0.290849	6.389666
H	7.119669	1.149209	5.009992
C	9.215160	0.608570	4.802323
H	3.216658	-4.379208	4.212254
H	3.402306	-3.073836	5.375105
C	3.914381	-5.028443	6.157974
H	7.885098	0.665489	-1.677717
H	7.116178	-0.139267	-3.058715
H	8.430251	-0.951285	-2.180874
H	10.090946	-4.479951	2.242396
H	9.771390	-5.027154	0.581970
H	10.318558	-6.179471	1.813532
H	9.600554	1.532734	5.253833
H	9.269210	0.740131	3.712173
H	9.901818	-0.206408	5.077507
H	2.906957	-5.224428	6.547276
H	4.532030	-4.669413	6.995047
H	4.334112	-5.987130	5.818313
N	-7.184431	-2.975588	-1.951918
C	-8.422912	-3.377715	-1.140727
C	-6.643654	-1.617633	-1.484237
C	-6.137586	-4.084432	-1.719878
C	-7.634558	-2.946629	-3.423043
C	-8.238752	-3.519801	0.366679
H	-8.761858	-4.325909	-1.581856
H	-9.186011	-2.621285	-1.358014
C	-7.682276	-0.495323	-1.464148
H	-5.817074	-1.363756	-2.159122
H	-6.212227	-1.797188	-0.492835
C	-4.913153	-4.144564	-2.624274
H	-6.708328	-5.020594	-1.816865
H	-5.819283	-3.967164	-0.678116
C	-6.838961	-2.085722	-4.402702
H	-8.678869	-2.607546	-3.412041
H	-7.637586	-3.999302	-3.740396
C	-9.584249	-3.845056	1.037017
H	-7.834370	-2.591841	0.796312
H	-7.518145	-4.314749	0.602633
C	-7.068817	0.852794	-1.030301
H	-8.504330	-0.735144	-0.771363
H	-8.129064	-0.379290	-2.463416
H	-5.199242	-4.094791	-3.682816
C	-4.163718	-5.480081	-2.414642
H	-4.235700	-3.302935	-2.422236
H	-5.761667	-2.278518	-4.337647
H	-6.966079	-1.020109	-4.168263
C	-7.322187	-2.347749	-5.839132
H	-9.998995	-4.768639	0.599456
H	-10.308722	-3.044673	0.812642
C	-9.453960	-4.009334	2.554346
C	-6.774679	0.949740	0.468890
H	-7.779739	1.644718	-1.311950
H	-6.152913	1.044928	-1.608427
H	-3.294510	-5.465152	-3.086025
H	-4.813220	-6.305919	-2.754426
C	-3.678796	-5.751204	-0.987033
H	-8.409236	-2.169813	-5.902607
H	-7.170130	-3.411374	-6.087711
C	-6.597076	-1.471664	-6.864703
H	-8.761711	-4.824923	2.807728
H	-10.426014	-4.239619	3.010429
H	-9.071227	-3.091334	3.022085
H	-6.040268	0.204777	0.802525
H	-7.692411	0.817224	1.063071
H	-6.355954	1.933317	0.715734
H	-3.067598	-6.663138	-0.962952
H	-4.506988	-5.894170	-0.277889
H	-3.058443	-4.924457	-0.617029
H	-6.956489	-1.676822	-7.881939
H	-5.513390	-1.652424	-6.845399
H	-6.756825	-0.403904	-6.658698

Title:	alpha-_PW12O40__3-_BP86_no_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312959
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C48H108N3O40PW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-955.784816	eV
Kinetic Energy	1090.184540	eV
Coulomb (Steric+OrbInt) Energy	-302.210448	eV
XC Energy	-1116.168770	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1283.979494	eV


Sum-of-Fragments:	0.00000000056040
Orthogonalized Fragments:	0.00290492655793
SCF:	0.00838028421408

Factor
Cpu	28044.81311800
System	1463.75160600
Elapsed	30102.75303793

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

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