alpha-_PW12O40__3-_PBE0_Vacuum_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

212
alpha-_PW12O40__3-_PBE0_Vacuum_TZP_TBA
P	-0.191615	0.088661	-0.311673
W	2.370365	2.530726	-0.731972
W	-2.663216	2.557730	-1.037888
W	-2.722425	-2.323994	0.287241
W	2.250551	-2.429628	0.205430
W	-0.116108	3.098105	1.592857
W	-0.389679	-1.789647	2.725341
W	-0.080791	-2.933780	-2.234709
W	-0.186481	1.975855	-3.344700
W	-2.645782	-0.343802	-2.854111
W	2.388969	-0.603625	-2.693150
W	2.264640	0.724166	2.178899
W	-2.774982	0.587552	2.102123
O	0.686948	1.144783	0.381887
O	-1.041946	0.766182	-1.396527
O	-1.112952	-0.567036	0.727302
O	0.700878	-0.982264	-0.953815
O	1.050820	0.531624	-3.442029
O	-1.387590	1.900045	2.312339
O	-1.300428	-1.684174	-2.995395
O	0.878693	-0.365068	2.886019
O	-3.164715	1.512600	0.474178
O	2.729002	-0.800116	1.131045
O	-3.167774	-1.250323	-1.248629
O	2.845353	0.922023	-1.616158
O	-1.365080	-3.057824	-0.802734
O	1.033403	2.728356	-2.068322
O	0.875101	-2.558252	1.506304
O	-1.311017	3.288978	0.111757
O	1.243552	2.265204	2.652018
O	-1.569229	0.800038	-3.937414
O	-1.768193	-0.575207	3.241354
O	1.338973	-2.120392	-3.208399
O	3.142632	1.820879	0.876520
O	-3.582104	-0.974152	1.359793
O	3.149089	-1.716812	-1.328795
O	-3.472488	1.241935	-2.163650
O	-1.569640	3.036981	-2.532702
O	1.248686	-3.520679	-0.974581
O	1.303915	3.658558	0.413507
O	-1.754782	-2.815128	1.848217
O	3.560200	3.629161	-1.233990
O	-3.826405	3.789999	-1.053981
O	-3.944821	-3.504862	0.237085
O	3.426171	-3.508426	0.796527
O	-0.385301	4.545854	2.437929
O	-0.127160	-2.673428	4.138997
O	-0.382552	-4.337155	-3.119569
O	0.151152	2.872149	-4.736460
O	-3.827180	-0.867770	-3.951696
O	3.611128	-0.597207	-3.855622
O	3.455518	0.674988	3.397330
O	-3.992354	1.138811	3.135525
N	0.275300	7.659109	-0.124679
C	-1.041118	7.010981	0.274604
C	0.490187	7.564257	-1.615081
C	0.208763	9.109459	0.285361
C	1.353277	6.924567	0.665341
C	-2.303468	7.622128	-0.297376
H	-1.054598	7.035483	1.365736
H	-0.964436	5.963710	-0.014684
C	0.370494	6.170899	-2.202783
H	1.484791	7.966395	-1.804412
H	-0.232867	8.244879	-2.064635
C	1.486572	9.922932	0.227798
H	-0.174579	9.107597	1.308445
H	-0.548384	9.562598	-0.350625
C	2.766699	6.922981	0.112145
H	1.018848	5.893846	0.759813
H	1.320691	7.365880	1.663778
C	-3.526479	6.898999	0.262023
H	-2.309474	7.541424	-1.388791
H	-2.385684	8.683859	-0.048721
C	0.954760	6.120712	-3.612633
H	-0.675311	5.853562	-2.237457
H	0.888892	5.442739	-1.576707
H	2.216338	9.520495	0.931964
C	1.216036	11.385915	0.584683
H	1.935659	9.878750	-0.768193
H	3.118603	7.925347	-0.139596
H	2.813007	6.321619	-0.798752
C	3.708549	6.304256	1.142075
H	-3.522013	6.981426	1.353800
H	-3.461990	5.834190	0.027894
C	-4.825821	7.457404	-0.291819
C	0.214744	6.980037	-4.626749
H	0.934438	5.081829	-3.944640
H	2.011639	6.408389	-3.576100
H	2.182673	11.875703	0.726028
H	0.710967	11.436104	1.555406
C	0.418275	12.156940	-0.456230
H	3.338654	5.310254	1.408389
H	3.688670	6.902966	2.059950
C	5.132263	6.196995	0.621769
H	-4.943011	8.518807	-0.054796
H	-5.683075	6.925667	0.123495
H	-4.868171	7.347885	-1.378224
H	0.275648	8.048670	-4.399646
H	-0.842117	6.704052	-4.672219
H	0.630571	6.839447	-5.625567
H	0.325820	13.206157	-0.171673
H	-0.595894	11.770331	-0.579671
H	0.909486	12.122095	-1.432156
H	5.790681	5.764938	1.377685
H	5.534546	7.177601	0.351523
H	5.170128	5.554655	-0.260112
N	6.320216	-1.592112	2.669712
C	5.953700	-1.283619	1.225478
C	7.508712	-2.505841	2.739284
C	6.640082	-0.274886	3.339066
C	5.070776	-2.221212	3.282769
C	7.001217	-0.595676	0.375938
H	5.047250	-0.681972	1.283011
H	5.668115	-2.235083	0.780236
C	7.391797	-3.771242	1.907424
H	7.647187	-2.756804	3.790407
H	8.368073	-1.912738	2.427511
C	6.818292	-0.278433	4.843752
H	5.811599	0.388527	3.085220
H	7.542124	0.089088	2.850981
C	5.240379	-3.141452	4.476746
H	4.586462	-2.771699	2.477198
H	4.427471	-1.376253	3.530726
C	6.459271	-0.410520	-1.040639
H	7.925961	-1.181626	0.334088
H	7.257735	0.386993	0.780287
C	8.459442	-4.794654	2.286425
H	7.486811	-3.532068	0.844833
H	6.403130	-4.217637	2.036392
H	5.882086	-0.568195	5.322048
C	7.196319	1.117675	5.341985
H	7.588958	-0.990030	5.156314
H	5.794284	-2.669388	5.290697
H	5.791778	-4.044280	4.197442
C	3.857211	-3.548761	4.981910
H	5.535210	0.172446	-0.998023
H	6.177276	-1.382751	-1.455320
C	7.457362	0.272787	-1.958289
C	9.886630	-4.333876	2.029146
H	8.266693	-5.706371	1.715552
H	8.342092	-5.067629	3.340958
H	7.132973	1.107822	6.432967
H	6.439868	1.832858	5.003696
C	8.583746	1.587796	4.929965
H	3.289321	-3.998021	4.161641
H	3.300364	-2.653997	5.275928
C	3.928314	-4.517269	6.149870
H	7.720804	1.266891	-1.587306
H	7.039312	0.393167	-2.958566
H	8.380571	-0.306743	-2.048528
H	10.164660	-3.478799	2.650302
H	10.023420	-4.045464	0.983517
H	10.597900	-5.132280	2.245944
H	8.817092	2.549305	5.390220
H	8.676893	1.722217	3.849851
H	9.352040	0.876537	5.246225
H	2.927613	-4.784989	6.491888
H	4.464173	-4.081001	6.997408
H	4.441943	-5.440713	5.869788
N	-7.573269	-2.740113	-1.354807
C	-8.855335	-3.444897	-0.972683
C	-6.861044	-2.211526	-0.126585
C	-6.700964	-3.766543	-2.065752
C	-7.977759	-1.618741	-2.300902
C	-8.722703	-4.643160	-0.055151
H	-9.321795	-3.735344	-1.916511
H	-9.493599	-2.692254	-0.511656
C	-7.726066	-1.370297	0.795085
H	-6.008885	-1.638612	-0.487674
H	-6.453868	-3.079942	0.386595
C	-5.517105	-3.258241	-2.853696
H	-7.382539	-4.306137	-2.729375
H	-6.364503	-4.449569	-1.288202
C	-7.049976	-0.424825	-2.430001
H	-8.955025	-1.275434	-1.958670
H	-8.126085	-2.099126	-3.270639
C	-10.101633	-5.188462	0.304013
H	-8.196520	-4.366911	0.862579
H	-8.140656	-5.435883	-0.530172
C	-6.911896	-0.769910	1.942225
H	-8.531145	-1.975414	1.224161
H	-8.200645	-0.561837	0.231318
H	-5.835721	-2.550387	-3.619037
C	-4.792119	-4.406872	-3.560362
H	-4.815198	-2.739138	-2.199982
H	-6.024119	-0.724152	-2.640781
H	-7.029176	0.143266	-1.497121
C	-7.539064	0.484897	-3.553521
H	-10.638727	-5.452994	-0.613170
H	-10.689764	-4.401478	0.788041
C	-10.021865	-6.400783	1.216772
C	-6.423300	-1.794428	2.954750
H	-7.542745	-0.034307	2.447393
H	-6.058921	-0.218957	1.539575
H	-4.010876	-3.950085	-4.172239
H	-5.481345	-4.892126	-4.262119
C	-4.162583	-5.447276	-2.645914
H	-8.590535	0.747253	-3.385270
H	-7.505401	-0.065289	-4.500135
C	-6.703194	1.749392	-3.669410
H	-9.463921	-7.213523	0.745608
H	-11.017084	-6.776699	1.458570
H	-9.520986	-6.155013	2.156016
H	-5.722182	-2.505112	2.513653
H	-7.261665	-2.351719	3.384553
H	-5.895913	-1.297311	3.769641
H	-3.570523	-6.153743	-3.229596
H	-4.907746	-6.028076	-2.095118
H	-3.498822	-4.982134	-1.915796
H	-7.056694	2.374637	-4.490999
H	-5.654154	1.509604	-3.849564
H	-6.749472	2.340625	-2.752037

Title:	alpha-_PW12O40__3-_PBE0_Vacuum_TZP_TBA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327911
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C48H108N3O40PW12
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( PBE0 == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

Type	Value	Units
Electrostatic Energy	-1032.450334	eV
Kinetic Energy	1580.973421	eV
Coulomb (Steric+OrbInt) Energy	-617.615608	eV
XC Energy	-1546.797467	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1615.889988	eV


Sum-of-Fragments:	0.00000732087961
Orthogonalized Fragments:	0.00675106809139
SCF:	0.01273577529286

Factor
Cpu	319005.16147400
System	6010.80321200
Elapsed	354175.45423698

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