SiW10-di-Prod-Open

Title:	SiW10-di-Prod-Open
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/33664
Program:	ADF 2017
Author:	Mateo, Ana
Formula:	C8H32B20N2O39Si3W10
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]

114
SiW10-di-Prod-Open
O	0.491988	-0.449402	-1.236957
O	-0.840450	1.570008	-0.196871
O	0.642493	0.133901	1.437120
O	-1.472482	-1.052812	0.409451
O	2.736657	1.095087	-0.295287
O	1.928038	-2.261965	0.480706
O	-0.238334	-3.189765	-0.867470
O	-1.778708	-1.648857	-2.447735
O	-2.721022	2.706937	-1.705675
O	-0.510583	3.997029	-0.741501
O	1.239809	2.905357	1.069015
O	3.042870	-0.296921	2.068208
O	-0.059740	-2.492755	2.316019
O	-2.282814	-3.364008	0.958225
O	-3.800941	-1.774293	-0.673786
O	-2.576037	3.267458	0.901704
O	-0.821786	2.234289	2.664424
O	1.680308	1.671560	3.312710
O	1.092926	-0.765264	3.875353
O	-1.457023	-0.400748	3.272318
O	-3.653774	-1.205683	1.931522
O	1.285089	0.148743	-3.679572
O	0.699764	-2.287420	-3.116894
O	2.820667	-1.160371	-1.886358
O	-1.146079	0.988682	-3.055014
O	1.062234	2.211169	-2.116661
O	-0.938833	-0.994972	-5.088392
O	3.699559	1.360793	-2.915119
O	-2.745248	-4.186893	-1.671868
O	2.679028	-2.944590	3.094776
O	3.965704	2.406112	1.857853
O	-0.832855	3.761573	-3.506074
O	-2.444198	-3.008474	3.723310
O	-0.348885	1.265407	5.301658
O	-0.532549	4.935751	1.888084
O	2.410862	-3.986437	-1.677042
Si	-3.481044	2.448638	-0.240089
O	-3.623299	0.853128	0.109582
C	-6.079326	-0.551115	0.567474
C	-6.496405	5.374936	-0.647184
N	-8.937380	-3.060205	1.122549
C	-6.739582	-1.920928	0.795839
N	-6.470223	6.820574	-0.818231
C	-5.095125	4.766817	-0.517026
C	-8.259249	-1.783261	0.951253
C	-5.162733	3.242969	-0.319013
W	-0.642533	3.390057	1.102978
W	-0.820419	2.683633	-2.142835
W	2.501689	1.520476	1.557368
W	2.296171	0.714752	-2.120620
W	-0.040522	0.811593	3.655432
W	-0.443369	-0.734660	-3.445856
W	-1.949498	-2.052311	2.358773
W	-2.134240	-2.763796	-0.884977
W	1.721222	-1.727277	2.307723
W	1.511902	-2.531898	-1.370526
Si	-0.338406	0.060931	0.103443
Si	-4.222671	-0.631114	0.468826
H	-6.467108	-0.096166	-0.360594
H	-6.347992	0.138675	1.387507
H	-7.079829	5.170435	0.261623
H	-7.017046	4.909311	-1.501063
O	-9.659183	-3.252902	-1.034962
H	-8.867668	-3.535757	2.019767
H	-6.322027	-2.398244	1.696996
H	-6.524685	-2.591188	-0.050159
H	-5.728119	2.778293	-1.146169
H	-6.037506	7.201164	-1.657749
H	-4.510140	5.004763	-1.420350
H	-4.574778	5.235615	0.332066
H	-8.678461	-1.312669	0.050207
H	-8.482702	-1.137488	1.815581
H	-5.714430	3.007510	0.607646
B	-7.619463	11.240311	-2.129560
B	-6.567031	9.259089	-0.251739
H	-7.335100	11.039889	1.741245
B	-6.842299	10.817749	0.666552
H	-4.678046	12.479152	0.089976
B	-7.134282	12.003619	-0.681305
B	-5.311368	10.071132	0.557213
B	-5.425460	11.586142	-0.218870
H	-5.308984	12.050602	-2.792082
B	-5.146719	10.023043	-1.143499
H	-9.057805	9.993665	-0.447252
B	-5.932468	11.443083	-1.959821
H	-7.553199	13.097691	-0.401448
B	-7.940620	10.354756	-0.707243
H	-8.365104	11.613357	-2.992750
B	-6.732043	9.793987	-1.988642
H	-4.572781	9.680219	1.415531
H	-4.164314	9.533873	-1.633841
H	-6.801316	8.939233	-2.833426
C	-6.858125	7.736529	0.121642
O	-7.399414	7.363160	1.199620
B	-12.298739	-6.291400	2.091198
B	-10.087940	-5.203825	0.515154
H	-11.205220	-6.580418	-1.627037
B	-10.886371	-6.523022	-0.468664
H	-9.933235	-8.949281	0.523750
B	-11.963928	-7.314346	0.765620
B	-9.239436	-6.575252	-0.024224
B	-10.209481	-7.787486	0.682900
H	-10.830279	-8.030349	3.213817
B	-9.407389	-6.465024	1.673122
H	-12.611033	-4.665197	0.166084
B	-10.915612	-7.275417	2.279085
H	-12.789436	-8.104099	0.382919
B	-11.875233	-5.484347	0.649727
H	-13.284111	-6.195827	2.769558
B	-10.821918	-5.447986	2.167689
H	-8.252691	-6.650293	-0.699151
H	-8.427689	-6.454547	2.371367
H	-10.637959	-4.591396	2.993058
C	-9.548508	-3.757975	0.116180

MOLECULAR INFO

Charge:

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	-694.1574	eV
Kinetic Energy	718.9765	eV
Coulomb (Steric+OrbInt) Energy	-20.2266	eV
XC Energy	-747.4415	eV
Solvation	-54.7238	eV
Dispersion Energy	-14.5709	eV
Total Bonding Energy	-812.1437	eV

Fit Test

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


Sum-of-Fragments:	0.00000000089121
Orthogonalized Fragments:	0.00073524952033
SCF:	0.00109137635564

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-560.37408717	5.04369433	47.06860318	-513.69462978	104.20331652	1074.06871695

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	16.402373	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	49.780	44.028	294.678	388.486
	Internal Energy (kcal.mol-1):	0.889	0.889	427.016	428.793
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	324.361	330.322
	G (kJ.mol-1 // kcal.mol-1)				-77048 // -18414.9

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.)

Multipole molecular moments

Quadrupole moment

Vibrational Frequencies and Intensities

IR spectrum

Zero Point Energy

Thermochemistry