/single_point_recalculations_Eel/T25 Mo09O38-14H

Title:	/single_point_recalculations_Eel/T25 Mo09O38-14H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96847
Program:	ADF 2019
Author:	Junkers, Laura S.
Formula:	H14Mo9O38
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

61
/single_point_recalculations_Eel/T25 Mo09O38-14H
O	-6.924300	3.272100	3.228800
O	-4.070000	8.207000	1.143600
Mo	-3.608800	4.245500	3.464400
H	-3.300800	3.239800	6.582700
O	-3.610100	-0.128300	2.247200
O	-6.164600	7.185000	2.756100
H	-2.793100	5.055400	0.633900
O	-6.964300	-1.588300	0.506300
O	-2.802700	9.838900	-0.916700
Mo	-2.319200	9.565800	0.755200
Mo	-5.399700	-1.120800	1.182100
Mo	-5.006400	6.663400	1.519500
Mo	-6.084300	2.833400	1.494100
O	-3.170400	5.759400	-0.002800
O	-0.410000	7.565100	5.019200
O	-1.886700	8.862500	2.975600
O	-4.636600	2.605400	0.048000
Mo	-3.277700	0.900600	3.711300
Mo	-1.075200	3.647500	5.646800
O	-4.675300	-0.048600	-0.279600
O	1.853300	1.009600	6.213000
O	-3.417600	6.149100	2.953100
O	-4.215400	2.495900	2.702100
O	-2.758300	2.713100	4.523500
O	-1.825700	0.149800	4.511700
Mo	-1.662300	7.275900	3.802400
O	-4.636700	0.395600	4.752000
O	-1.355200	7.887300	0.412200
O	-4.863300	4.491700	4.695900
O	0.029500	2.711500	4.513700
O	-6.018100	6.431500	0.081000
O	-7.318000	3.440600	0.402200
O	0.755700	-0.037000	3.873700
O	0.022900	4.614700	6.619300
O	-6.378100	1.068900	1.530700
O	-3.664400	10.673500	1.757400
O	-0.895300	1.759000	6.654500
O	-0.070700	-0.955400	6.570000
Mo	0.215100	0.569000	5.718100
O	-1.015300	10.730600	0.983800
O	-5.961400	-1.270400	3.061000
H	-4.343800	9.990400	1.957500
O	-1.881200	4.963200	4.508600
H	-5.495500	-0.624800	3.672700
O	-2.582500	3.735200	7.029400
O	-3.169800	7.447300	5.189300
O	-0.756000	6.413400	2.445500
O	-4.961900	4.609900	1.925000
O	-2.134500	4.051700	1.746400
O	-1.252500	1.706400	2.251700
H	-3.900800	6.936700	4.781400
O	-4.444000	-2.584500	0.954900
H	-6.285700	3.739900	3.829100
H	-1.597600	2.642100	1.968000
H	-0.718900	1.972000	3.049500
H	-4.610900	0.950500	-0.092900
H	-3.815800	2.868500	0.518200
H	-1.493800	4.766800	2.004300
H	-2.543600	6.524300	0.091900
H	-1.095600	7.329100	1.244400
H	-0.092200	-0.053700	3.378200

MOLECULAR INFO

Charge:	-8
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	-281.3973	eV
Kinetic Energy	381.1060	eV
Coulomb (Steric+OrbInt) Energy	-113.6326	eV
XC Energy	-369.1915	eV
Solvation	-73.1013	eV
Total Bonding Energy	-456.2168	eV

Fit Test

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


Sum-of-Fragments:	0.00000000079074
Orthogonalized Fragments:	0.00034374109109
SCF:	0.00020203997441

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
115.95274117	-147.87217027	-112.15274378	218.83659398

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
191.11210918	449.86761443	214.88878213	-439.49196504	-402.01780254	248.37985586

Timing

Factor
Cpu	380.83
System	4.65
Elapsed	395.08

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