alpha-_SiW12O40__4-_BP86_Water_TZP

ATOM INFO

Atomic coordinates [Å] (optimized)

121
alpha-_SiW12O40__4-_BP86_Water_TZP_TMA
Si	-0.571317	0.170560	-0.306773
W	2.081415	2.594008	-0.057949
W	-2.980884	2.842164	-0.425307
W	-3.236844	-2.253835	-0.323423
W	1.846681	-2.504266	-0.426631
W	-0.400260	2.637454	2.313336
W	-0.881059	-2.426533	2.172310
W	-0.508999	-2.310481	-2.918486
W	-0.498150	2.774586	-2.796560
W	-3.043191	0.474589	-2.911067
W	2.038365	-0.010424	-2.774789
W	1.915015	0.097412	2.292966
W	-3.189178	0.113805	2.163393
O	0.402575	1.051802	0.695389
O	-1.450155	1.192319	-1.260324
O	-1.595695	-0.757041	0.597542
O	0.360940	-0.805821	-1.258863
O	0.723279	1.339190	-3.271351
O	-1.752348	1.302297	2.726415
O	-1.700283	-0.851255	-3.396036
O	0.446979	-1.114336	2.724884
O	-3.568636	1.444705	0.799236
O	2.367825	-1.166490	0.892805
O	-3.620903	-0.810391	-1.571755
O	2.542366	1.202895	-1.345508
O	-1.837417	-2.770851	-1.571216
O	0.760878	3.169899	-1.355535
O	0.404025	-2.943310	0.801247
O	-1.605670	3.220767	0.900878
O	0.936920	1.527759	3.220323
O	-1.931292	1.853817	-3.754925
O	-2.265448	-1.363800	3.061302
O	0.975988	-1.340618	-3.755387
O	2.910277	1.489415	1.342004
O	-4.133861	-1.224553	1.087860
O	2.840344	-1.492316	-1.781500
O	-3.897327	1.904443	-1.882030
O	-1.882317	3.726796	-1.783700
O	0.827630	-3.313026	-1.887530
O	1.079951	3.501641	1.354628
O	-2.303126	-3.235803	1.091531
O	3.374534	3.745844	-0.319412
O	-4.146403	4.106909	-0.101037
O	-4.501022	-3.400331	-0.709155
O	2.996655	-3.783556	-0.103415
O	-0.697672	3.832779	3.556018
O	-0.652285	-3.684007	3.367185
O	-0.856355	-3.476156	-4.176187
O	-0.082677	3.999306	-3.975816
O	-4.239995	0.241911	-4.166881
O	3.297680	0.283537	-3.956301
O	3.076639	-0.313468	3.535531
O	-4.428522	0.467073	3.349422
N	6.926155	1.197908	0.394400
C	6.166104	0.013715	-0.144254
C	6.714157	2.386725	-0.507022
C	6.432434	1.522124	1.781352
C	8.395541	0.867792	0.448368
H	7.295746	3.225345	-0.114270
H	5.648527	2.636209	-0.515141
H	7.055498	2.124544	-1.512463
H	6.968829	2.403733	2.142416
H	5.355769	1.716472	1.732700
H	6.635019	0.663565	2.428038
H	8.737893	0.642538	-0.565404
H	8.531981	0.000399	1.099984
H	8.929824	1.734078	0.848125
H	5.102047	0.268470	-0.182329
H	6.542439	-0.212471	-1.145511
H	6.331547	-0.836044	0.524139
N	0.232971	-0.116341	7.011470
C	-1.132215	0.093161	6.409864
C	1.112180	1.064675	6.688189
C	0.106382	-0.252205	8.507286
C	0.842131	-1.372825	6.445393
H	2.104755	0.881705	7.108776
H	0.667942	1.957264	7.138223
H	1.166834	1.176033	5.600173
H	1.104749	-0.402593	8.926930
H	-0.339720	0.665213	8.901130
H	-0.533075	-1.112387	8.724073
H	0.921796	-1.264296	5.359272
H	0.192667	-2.215665	6.698110
H	1.831890	-1.509377	6.889780
H	-1.556349	1.011623	6.825587
H	-1.026019	0.176336	5.323314
H	-1.759721	-0.764705	6.667850
N	-8.205212	-0.388134	1.237794
C	-9.690814	-0.416107	0.986175
C	-7.551606	0.564234	0.270675
C	-7.943729	0.068243	2.649876
C	-7.635299	-1.769570	1.043211
H	-6.473006	0.563643	0.457041
H	-7.967439	1.562383	0.431755
H	-7.762849	0.223434	-0.746730
H	-6.862052	0.090566	2.816281
H	-8.370142	1.067431	2.774927
H	-8.421141	-0.638312	3.334359
H	-7.851470	-2.090670	0.020215
H	-8.109632	-2.443813	1.761438
H	-6.554077	-1.724191	1.210916
H	-10.086559	0.592526	1.132922
H	-9.861919	-0.747966	-0.041512
H	-10.149004	-1.112588	1.693687
N	1.184045	-0.607883	-7.714179
C	0.994994	-0.624909	-9.208938
C	2.379690	0.242837	-7.371591
C	-0.047144	-0.036406	-7.059848
C	1.408449	-2.013548	-7.218227
H	2.523905	0.226496	-6.286796
H	2.190784	1.262057	-7.719487
H	3.255613	-0.175221	-7.875707
H	0.104065	-0.034392	-5.975505
H	-0.195837	0.981288	-7.430728
H	-0.902023	-0.665221	-7.324759
H	2.321363	-2.401199	-7.678688
H	0.547978	-2.622855	-7.508394
H	1.506700	-1.983975	-6.128240
H	0.837815	0.401948	-9.550211
H	1.894895	-1.045872	-9.666131
H	0.123243	-1.242732	-9.441654

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-617.999140	eV
Kinetic Energy	635.436696	eV
Coulomb (Steric+OrbInt) Energy	-135.997832	eV
XC Energy	-668.180241	eV
Solvation	-6.324501	eV
Dispersion Energy	0.000000	eV
Total Bonding Energy	-793.065028	eV

Fit Test

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


Sum-of-Fragments:	0.00000000053288
Orthogonalized Fragments:	0.00211456728147
SCF:	0.00409388431877

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
4.36861971	-1.11260598	3.93053491	4.084972

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
211.06419792	58.64999214	-81.81251351	-391.63923471	21.35305780	180.57503680

Timing

Factor
Cpu	14115.37016600
System	427.87871000
Elapsed	14901.23341203

Input file

Report data

This HTML file

Title:	alpha-_SiW12O40__4-_BP86_Water_TZP_TMA
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312975
Program:	AMS 2021.106
Author:	Jacobs, Jake
Formula:	C16H48N4O40SiW12
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
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:	2864.07786061
COSMO surface volume:	7946.98174186

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