alpha-_SiW12O40__4-_PBE0_Water_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

121
alpha-_SiW12O40__4-_PBE0_Water_TZP_TMA
Si	-0.473334	0.074005	-0.146313
W	2.017818	2.580565	-0.084489
W	-2.917407	2.593256	-0.581332
W	-2.990991	-2.408116	0.024303
W	1.983137	-2.464879	0.056180
W	-0.462193	2.735796	2.186701
W	-0.751462	-2.217649	2.533112
W	-0.251991	-2.586355	-2.460956
W	-0.435441	2.360148	-2.843154
W	-2.856139	0.025059	-2.756096
W	2.171689	-0.246881	-2.464629
W	1.908166	0.359871	2.443048
W	-3.108124	0.159876	2.201532
O	0.425851	1.075822	0.772003
O	-1.351964	0.949399	-1.201738
O	-1.471684	-0.786087	0.810991
O	0.506607	-0.939388	-0.961381
O	0.821829	0.962381	-3.115380
O	-1.742452	1.415071	2.669302
O	-1.454450	-1.244927	-3.075139
O	0.484875	-0.833558	2.948603
O	-3.473065	1.301598	0.727372
O	2.412380	-0.991682	1.206541
O	-3.388338	-1.109090	-1.334482
O	2.561655	1.095219	-1.177990
O	-1.568032	-2.950963	-1.115305
O	0.735415	2.939101	-1.426282
O	0.551278	-2.808720	1.255267
O	-1.616759	3.117300	0.707602
O	0.866209	1.795256	3.197936
O	-1.785612	1.327183	-3.704626
O	-2.172962	-1.158300	3.250743
O	1.191050	-1.670146	-3.324831
O	2.844247	1.660126	1.406942
O	-3.950817	-1.287187	1.266588
O	2.969422	-1.565186	-1.339787
O	-3.756244	1.493912	-1.923136
O	-1.844913	3.349730	-1.969403
O	1.058978	-3.420140	-1.318914
O	0.978355	3.549171	1.193115
O	-2.084595	-3.178000	1.518923
O	3.240278	3.712093	-0.432997
O	-4.103204	3.798890	-0.398242
O	-4.171445	-3.593196	-0.283516
O	3.134758	-3.622902	0.532271
O	-0.838210	3.995721	3.265944
O	-0.502219	-3.302621	3.818871
O	-0.530865	-3.840627	-3.575532
O	-0.028765	3.442446	-4.090717
O	-3.975799	-0.381408	-3.971123
O	3.408974	-0.013553	-3.608644
O	3.014784	0.107662	3.711861
O	-4.355368	0.580020	3.282251
N	6.671251	1.010790	0.185322
C	5.900770	-0.264768	0.174794
C	6.321306	1.810879	-1.022174
C	6.331097	1.785255	1.413083
C	8.131533	0.712815	0.175251
H	6.890645	2.736595	-1.001441
H	5.254948	2.023949	-1.003808
H	6.577221	1.232706	-1.906832
H	6.882537	2.721870	1.395574
H	5.258893	1.970901	1.420945
H	6.618074	1.197042	2.281398
H	8.365268	0.151629	-0.726082
H	8.371865	0.126929	1.058905
H	8.675745	1.653678	0.186140
H	4.837401	-0.032198	0.177348
H	6.163549	-0.820309	-0.722184
H	6.167254	-0.836400	1.060527
N	0.368928	-0.227443	6.973335
C	-0.891528	-0.086813	6.190537
C	1.175804	1.018995	6.840304
C	0.039918	-0.456059	8.408447
C	1.150978	-1.386453	6.456208
H	2.095977	0.898073	7.406804
H	0.596062	1.849033	7.236369
H	1.396246	1.181852	5.787563
H	0.968328	-0.555552	8.965274
H	-0.530177	0.394511	8.773220
H	-0.547742	-1.367268	8.487826
H	1.385972	-1.209826	5.409342
H	0.547356	-2.284689	6.560671
H	2.063614	-1.475165	7.040160
H	-1.458025	0.747986	6.596153
H	-0.638831	0.095383	5.148222
H	-1.461900	-1.007897	6.284366
N	-7.727109	-0.154338	0.478448
C	-9.120063	-0.002573	-0.028432
C	-6.772487	0.423046	-0.510111
C	-7.594478	0.562262	1.778719
C	-7.422171	-1.600607	0.673574
H	-5.758067	0.294074	-0.138583
H	-7.001049	1.478869	-0.635559
H	-6.897247	-0.100646	-1.455071
H	-6.577298	0.442251	2.144750
H	-7.817904	1.614204	1.618259
H	-8.300512	0.130886	2.483996
H	-7.539939	-2.109353	-0.280241
H	-8.117998	-2.006064	1.403838
H	-6.398181	-1.692999	1.029717
H	-9.326056	1.056318	-0.163705
H	-9.203483	-0.528096	-0.976324
H	-9.802779	-0.429945	0.701723
N	0.524997	-0.249238	-7.211150
C	0.378035	-0.181747	-8.692602
C	1.148039	1.011580	-6.717501
C	-0.817175	-0.417674	-6.586033
C	1.389697	-1.408636	-6.849649
H	1.249279	0.950635	-5.636093
H	0.504842	1.845148	-6.989257
H	2.123264	1.122252	-7.184870
H	-0.697141	-0.454635	-5.505195
H	-1.437969	0.429626	-6.867046
H	-1.255762	-1.342543	-6.953060
H	2.374747	-1.253290	-7.282316
H	0.940447	-2.312448	-7.254218
H	1.453024	-1.474894	-5.764883
H	-0.251934	0.669001	-8.939795
H	1.364595	-0.061490	-9.132925
H	-0.080446	-1.104834	-9.037978

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-681.163154	eV
Kinetic Energy	1011.856312	eV
Coulomb (Steric+OrbInt) Energy	-382.630285	eV
XC Energy	-960.713047	eV
Solvation	-5.729360	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-1018.379546	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000731908541
Orthogonalized Fragments:	0.00606749115742
SCF:	0.00824061181352

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
3.17564997	0.12565505	1.84219915	1.846480

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
185.01877918	41.50106702	-20.85441290	-354.75303995	1.32011209	169.73426077

Timing

Factor
Cpu	392925.08656100
System	8418.05087900
Elapsed	423999.38988805

Input file

Report data

This HTML file

Title:	alpha-_SiW12O40__4-_PBE0_Water_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/327921
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C16H48N4O40SiW12
Calculation type:	Geometry optimization (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:	2693.71484651
COSMO surface volume:	7705.50710732

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:	0
Multiplicity:	1