/single_point_recalculations_Eel/T25 Mo18O65-18H

Title:	/single_point_recalculations_Eel/T25 Mo18O65-18H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96839
Program:	ADF 2019
Author:	Junkers, Laura S.
Formula:	H18Mo18O65
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

101
/single_point_recalculations_Eel/T25 Mo18O65-18H
O	-7.216400	3.913600	2.925100
O	-4.266300	8.513000	1.704200
H	-3.054200	8.734900	-4.948700
H	-2.628600	3.224700	6.291200
O	-4.101100	-0.387400	2.497900
O	-6.193100	6.899100	3.029200
O	-6.562700	6.961900	-2.577100
O	-5.257000	-2.502900	-0.328100
O	-3.408300	10.887400	0.102500
O	-2.626000	-1.027000	-2.627600
O	-7.364300	3.788400	-2.675500
O	-4.925700	4.818200	-1.687400
O	-2.431700	3.895400	-6.596400
O	-3.394900	6.121300	0.111300
O	0.516700	6.743100	3.816300
O	-1.518400	8.524100	2.471500
O	-4.735500	2.779600	0.010200
O	-4.260400	0.377600	-4.223100
O	-4.554200	8.583700	-1.461900
O	-3.231600	-1.260200	0.189500
O	-2.088100	1.282500	-1.826300
O	-3.355300	6.211700	2.908400
O	-6.720000	1.227900	-1.570700
O	-2.619100	2.641800	4.115700
O	0.010000	2.568500	-6.718600
O	-4.637600	2.659300	-2.715400
O	-4.724900	0.819800	4.979500
O	-1.882200	9.051000	-0.280800
O	-4.571300	4.537000	4.710800
O	-0.066200	2.630500	3.296300
O	-5.961400	6.728600	0.204300
O	-7.032300	3.558400	0.082500
O	-2.536500	-3.577500	-1.420400
O	0.829800	4.270900	5.357200
H	-3.183900	3.380600	-6.240800
O	-4.895700	-2.566900	-2.837700
O	-1.627900	11.530100	-1.966600
O	-4.320500	11.007200	-2.603100
O	-1.497100	0.399900	-4.768600
O	-2.392700	3.957700	-1.454600
O	-4.842500	4.701500	-4.608000
O	-3.619400	6.433700	-2.789900
O	-1.620000	4.871200	3.932800
O	-2.200700	9.001100	-2.930200
O	-1.730200	3.587500	6.424300
O	-1.917700	7.594900	4.857000
O	-0.885100	6.248200	1.481700
O	-4.843100	4.696600	1.804300
O	-0.065700	7.125500	-4.226100
O	-1.124800	7.090000	-1.694500
O	-2.672100	7.839100	-5.060500
O	-2.013600	5.283700	-4.056300
O	0.019400	5.373600	-6.014800
O	0.009500	3.340700	-4.051700
O	-2.662500	2.905900	-4.151300
O	-2.352600	3.771700	1.344500
O	-3.297800	10.819200	2.776000
Mo	-3.560100	4.209400	3.362500
H	-1.997000	2.262200	-1.701600
Mo	-2.147600	9.941100	1.467300
Mo	-4.742800	-1.860600	1.352500
Mo	-4.895700	6.872700	1.863500
Mo	-6.174100	2.949900	1.660000
Mo	-3.425200	0.786900	3.822600
Mo	-0.458000	3.194700	4.935600
O	0.427000	0.357500	8.461600
O	-4.539600	2.520800	2.699400
O	-2.159400	-0.075600	4.663800
Mo	-1.128000	6.670100	3.340300
Mo	-1.762300	7.177800	-3.460800
O	-6.796700	1.334700	1.808200
Mo	-0.773400	3.864000	-5.519600
O	0.059900	1.508400	5.826800
O	-2.210000	0.593500	7.585800
Mo	-2.716600	0.987900	-3.672200
O	-0.828100	11.049000	1.515200
O	-6.530600	-1.422800	1.914400
Mo	-6.118500	2.839200	-1.583000
Mo	-5.175900	6.928000	-1.528900
Mo	-3.377700	4.284100	0.003700
Mo	-3.506000	-2.138100	-1.523100
Mo	-2.808200	10.325400	-1.597600
Mo	-3.725900	4.450300	-3.330000
H	-6.965900	4.867200	3.033400
H	-2.081000	1.112600	1.156500
H	-1.125000	1.664100	2.307600
H	-1.685600	6.410900	0.917200
O	-0.485100	-1.613300	6.482600
H	0.678600	2.014100	-6.264600
H	-7.220000	4.765800	-2.714800
H	-4.212000	10.464800	2.723200
H	-6.739000	-0.450200	1.888800
O	-1.724800	0.907400	2.043200
H	-2.787200	8.008300	4.675200
H	-5.720500	-2.788700	-2.355200
H	-5.088200	10.397400	-2.536000
Mo	-0.592500	0.226700	7.058900
O	-4.291200	-3.287200	2.219200
H	-1.408600	7.826200	-1.017600
H	0.074800	6.455600	-5.018300
H	0.295700	-2.070600	6.863200

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

Solvation input

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

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-525.6487	eV
Kinetic Energy	635.5182	eV
Coulomb (Steric+OrbInt) Energy	-287.3608	eV
XC Energy	-554.8122	eV
Solvation	-16.9223	eV
Total Bonding Energy	-749.2257	eV

Fit Test

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


Sum-of-Fragments:	0.00000000145782
Orthogonalized Fragments:	0.00074209319703
SCF:	0.00034476742390

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
47.12258561	-63.28060452	-9.51050494	79.46963375

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
202.16670304	92.98051907	7.93952631	-230.59628750	-25.69583399	28.42958446

Timing

Factor
Cpu	1157.11
System	10.29
Elapsed	1190.55

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

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