SiW10-mono-Open1

Title:	SiW10-mono-Open1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/33668
Program:	ADF 2017
Author:	Mateo, Ana
Formula:	C7H24B10N2O38Si3W10
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

94
SiW10-mono-Open1
O	0.188104	-0.239679	-1.210108
O	-1.048374	1.792484	-0.081973
O	0.320976	0.187445	1.496141
O	-1.834010	-0.818876	0.370975
O	2.497877	1.115887	-0.151992
O	1.473263	-2.227241	0.427498
O	-0.708551	-2.952575	-1.007225
O	-2.129538	-1.235553	-2.516448
O	-2.833030	3.132107	-1.553526
O	-0.570224	4.223085	-0.481906
O	1.081131	2.932068	1.289894
O	2.679270	-0.420218	2.133741
O	-0.553053	-2.438552	2.227517
O	-2.803658	-3.091302	0.785941
O	-4.185511	-1.338747	-0.783504
O	-2.706350	3.515388	1.085566
O	-1.040910	2.297420	2.817966
O	1.416145	1.556621	3.468962
O	0.679152	-0.868435	3.888397
O	-1.832861	-0.322251	3.280437
O	-4.035672	-0.888562	1.856467
O	1.055709	0.441419	-3.602137
O	0.319768	-1.982452	-3.182156
O	2.484022	-1.049546	-1.862172
O	-1.333009	1.390132	-2.968918
O	0.923972	2.428347	-1.931900
O	-1.205127	-0.490889	-5.104597
O	3.520098	1.472402	-2.739606
O	-3.263787	-3.750662	-1.881967
O	2.146202	-3.092371	3.007931
O	3.762497	2.231486	2.086674
O	-0.849651	4.161396	-3.261105
O	-3.012647	-2.879342	3.550135
O	-0.663522	1.168178	5.407291
O	-0.590570	5.013110	2.193582
O	1.912697	-3.850096	-1.818173
Si	-3.636114	2.827373	-0.119906
O	-3.878831	1.220742	0.103767
C	-6.423451	-0.046018	0.522077
C	-6.533664	5.903950	-0.255480
N	-5.951829	-3.226021	0.944094
C	-7.158310	-1.022952	1.464379
N	-6.483295	7.355610	-0.147776
C	-5.155519	5.239473	-0.144304
C	-7.225765	-2.479101	0.976786
C	-5.276467	3.706730	-0.163097
W	-0.772054	3.521635	1.322486
W	-0.928898	3.011079	-1.961098
W	2.254388	1.453380	1.718348
W	2.068982	0.868512	-2.000988
W	-0.355428	0.784083	3.743977
W	-0.725084	-0.348985	-3.443538
W	-2.408401	-1.880640	2.261663
W	-2.561534	-2.413233	-1.021816
W	1.274220	-1.779009	2.279839
W	1.096864	-2.363660	-1.444282
Si	-0.634596	0.244252	0.144184
Si	-4.567723	-0.235326	0.413875
H	-6.845398	-0.117035	-0.496045
H	-6.609814	0.987887	0.859377
H	-7.177921	5.539489	0.557681
H	-6.999338	5.631569	-1.215787
H	-5.413202	-2.998328	1.786985
H	-5.369936	-2.869569	0.179917
H	-8.194382	-0.670804	1.606659
H	-6.674559	-1.011341	2.455491
H	-5.817732	3.379292	-1.068688
H	-6.093945	7.886936	-0.924513
H	-4.516298	5.582902	-0.973798
H	-4.675023	5.568534	0.789026
H	-7.653699	-2.503303	-0.039079
H	-7.925981	-3.021749	1.633488
H	-5.880691	3.370624	0.698034
B	-4.237641	11.498570	0.557090
B	-6.449006	9.622712	0.928514
H	-7.428825	10.633638	-1.480911
B	-6.911771	10.806675	-0.407919
H	-7.749945	13.139620	0.865350
B	-5.629337	12.080607	-0.244729
B	-7.829752	10.612454	1.020496
B	-7.083558	12.136413	0.846247
H	-5.139579	13.102998	2.305336
B	-6.620294	10.950032	2.175324
H	-4.709012	9.560602	-1.017090
B	-5.420719	12.182056	1.581579
H	-5.527450	12.912908	-1.109432
B	-5.183945	10.301467	-0.195700
H	-3.080939	11.781517	0.409717
B	-4.971666	10.401085	1.635993
H	-8.981724	10.313641	1.164279
H	-6.878538	10.919128	3.349832
H	-4.307031	9.754197	2.399470
C	-6.624837	8.041484	1.030351
O	-6.922283	7.429558	2.092117

MOLECULAR INFO

Charge
Multiplicity	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-587.1722	eV
Kinetic Energy	614.6323	eV
Coulomb (Steric+OrbInt) Energy	-47.8883	eV
XC Energy	-624.7133	eV
Solvation	-35.3884	eV
Dispersion Energy	-13.2841	eV
Total Bonding Energy	-693.8141	eV

Fit Test

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


Sum-of-Fragments:	0.00000000087351
Orthogonalized Fragments:	0.00068394675056
SCF:	0.00077334207161

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)


quad-xx	212.29697790
quad-xy	670.82588844
quad-xz	86.53516094
quad-yy	-734.37578158
quad-yz	-130.50842776
quad-zz	522.07880367

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	13.029172	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.627	43.038	271.200	363.865
	Internal Energy (kcal.mol-1):	0.889	0.889	344.937	346.715
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	284.862	290.824
	G (kJ.mol-1 // kcal.mol-1)				-65943.6 // -15760.9

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Quadrupole Moment (Buckingham convention)

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry