/single_point_recalculations_Eel/T125 Mo36O128-32H

ATOM INFO

Atomic coordinates [Å]

196
/single_point_recalculations_Eel/T125 Mo36O128-32H
O	0.853300	-3.688700	-4.199200
O	-1.424000	-2.545100	-3.382000
O	-2.972800	-3.603200	-5.429500
O	-1.155500	-1.469700	-5.954900
O	-0.938900	-5.308300	-3.955800
O	-1.614800	-7.950700	-4.986000
O	-2.471400	-6.342900	-1.667900
O	-3.592000	-6.189000	-4.208700
O	-2.531900	-8.628400	-2.726000
O	0.070700	-7.201300	-2.831000
O	1.893300	-6.224500	-4.643600
O	0.154400	-4.487000	-1.398000
O	-1.855000	-11.439700	-2.691700
O	-4.348600	-10.501100	-1.708300
O	6.298000	-1.578800	-2.618100
O	5.024200	0.875700	-1.872800
O	4.480400	-6.202400	0.000000
Mo	1.046700	-5.498500	-3.336300
O	2.108100	-8.649400	0.000000
Mo	-2.679000	-10.082800	-1.554300
O	-2.624400	-8.794300	0.000000
Mo	4.887200	-0.808000	-1.544700
O	2.655000	-4.273500	-2.724100
O	-1.083000	0.827900	-7.596100
O	1.155500	1.469700	-5.954900
O	5.171100	-4.035700	-1.707100
O	0.776000	-1.847900	-2.074600
Mo	0.836000	-5.351200	0.000000
O	3.683700	-0.965600	0.000000
Mo	0.000000	0.000000	-6.516700
O	-0.029800	-9.660700	-1.636900
H	-1.206200	-8.788400	-4.684300
O	3.427000	-2.808600	-5.100200
H	0.559600	-4.339900	-6.246600
H	-0.559600	4.339900	-6.246600
O	2.730600	-4.521400	0.000000
H	3.927400	-7.399600	-2.850800
O	0.089300	-7.010800	0.000000
O	-1.366900	1.021000	-4.690700
Mo	1.205400	-8.408700	-1.710600
Mo	3.931300	-5.241500	-1.608600
Mo	2.263800	-2.313200	-3.908900
Mo	-1.345000	-3.142300	-5.054700
Mo	-2.132200	-6.778500	-3.516200
H	0.808900	-2.632100	-1.484400
O	-0.372200	-4.154700	-6.476300
O	1.083000	-0.827900	-7.596100
H	-0.111900	-2.010800	-2.536500
O	2.019400	-6.365100	-1.730700
H	-2.324600	-7.098000	-1.045400
O	4.526400	-6.609600	-2.785700
O	3.478300	-1.451400	-2.656900
O	1.366900	-1.021000	-4.690700
O	-2.136800	-11.177300	0.000000
H	-0.876800	-11.388100	-2.615600
O	6.085000	-1.125300	0.000000
H	6.407200	-2.543300	-2.450100
O	2.444100	-8.955400	-2.814300
H	0.559600	-4.339900	6.246600
H	-1.206200	-8.788400	4.684300
O	2.444100	-8.955400	2.814300
O	1.366900	-1.021000	4.690700
O	3.478300	-1.451400	2.656900
O	4.526400	-6.609600	2.785700
O	2.019400	-6.365100	1.730700
O	1.083000	-0.827900	7.596100
O	-0.372200	-4.154700	6.476300
O	-1.366900	1.021000	4.690700
O	3.427000	-2.808600	5.100200
O	-0.029800	-9.660700	1.636900
O	0.776000	-1.847900	2.074600
O	5.171100	-4.035700	1.707100
O	1.155500	1.469700	5.954900
O	-1.083000	0.827900	7.596100
O	2.655000	-4.273500	2.724100
O	5.024200	0.875700	1.872800
O	6.298000	-1.578800	2.618100
O	-4.348600	-10.501100	1.708300
O	-1.855000	-11.439700	2.691700
O	0.154400	-4.487000	1.398000
O	1.893300	-6.224500	4.643600
O	0.070700	-7.201300	2.831000
O	-2.531900	-8.628400	2.726000
O	-3.592000	-6.189000	4.208700
O	-2.471400	-6.342900	1.667900
O	-1.614800	-7.950700	4.986000
O	-0.938900	-5.308300	3.955800
O	-1.155500	-1.469700	5.954900
O	-2.972800	-3.603200	5.429500
O	-1.424000	-2.545100	3.382000
O	0.853300	-3.688700	4.199200
Mo	-2.132200	-6.778500	3.516200
Mo	-1.345000	-3.142300	5.054700
Mo	2.263800	-2.313200	3.908900
Mo	3.931300	-5.241500	1.608600
Mo	1.205400	-8.408700	1.710600
Mo	0.000000	0.000000	6.516700
Mo	4.887200	-0.808000	1.544700
Mo	-2.679000	-10.082800	1.554300
Mo	1.046700	-5.498500	3.336300
H	6.407200	-2.543300	2.450100
H	-0.876800	-11.388100	2.615600
H	-2.324600	-7.098000	1.045400
H	-0.111900	-2.010800	2.536500
H	0.808900	-2.632100	1.484400
H	3.927400	-7.399600	2.850800
H	-0.559600	4.339900	6.246600
O	-0.853300	3.688700	4.199200
O	1.424000	2.545100	3.382000
O	2.972800	3.603200	5.429500
O	0.938900	5.308300	3.955800
O	1.614800	7.950700	4.986000
O	2.471400	6.342900	1.667900
O	3.592000	6.189000	4.208700
O	2.531900	8.628400	2.726000
O	-0.070700	7.201300	2.831000
O	-1.893300	6.224500	4.643600
O	-0.154400	4.487000	1.398000
O	1.855000	11.439700	2.691700
O	4.348600	10.501100	1.708300
O	-6.298000	1.578800	2.618100
O	-5.024200	-0.875700	1.872800
O	-2.655000	4.273500	2.724100
O	-5.171100	4.035700	1.707100
O	-0.776000	1.847900	2.074600
O	0.029800	9.660700	1.636900
O	-3.427000	2.808600	5.100200
O	0.372200	4.154700	6.476300
O	-2.019400	6.365100	1.730700
O	-4.526400	6.609600	2.785700
O	-3.478300	1.451400	2.656900
O	-2.444100	8.955400	2.814300
O	-2.444100	8.955400	-2.814300
O	-6.085000	1.125300	0.000000
O	2.136800	11.177300	0.000000
O	-3.478300	1.451400	-2.656900
O	-4.526400	6.609600	-2.785700
O	-2.019400	6.365100	-1.730700
O	0.372200	4.154700	-6.476300
O	-0.089300	7.010800	0.000000
O	-2.730600	4.521400	0.000000
O	-3.427000	2.808600	-5.100200
O	0.029800	9.660700	-1.636900
O	-3.683700	0.965600	0.000000
O	-0.776000	1.847900	-2.074600
O	-5.171100	4.035700	-1.707100
O	-2.655000	4.273500	-2.724100
O	2.624400	8.794300	0.000000
O	-2.108100	8.649400	0.000000
O	-4.480400	6.202400	0.000000
O	-5.024200	-0.875700	-1.872800
O	-6.298000	1.578800	-2.618100
O	4.348600	10.501100	-1.708300
O	1.855000	11.439700	-2.691700
O	-0.154400	4.487000	-1.398000
O	-1.893300	6.224500	-4.643600
O	-0.070700	7.201300	-2.831000
O	2.531900	8.628400	-2.726000
O	3.592000	6.189000	-4.208700
O	2.471400	6.342900	-1.667900
O	1.614800	7.950700	-4.986000
O	0.938900	5.308300	-3.955800
O	2.972800	3.603200	-5.429500
O	1.424000	2.545100	-3.382000
O	-0.853300	3.688700	-4.199200
Mo	-1.046700	5.498500	3.336300
Mo	2.679000	10.082800	1.554300
Mo	-4.887200	0.808000	1.544700
Mo	-1.205400	8.408700	1.710600
Mo	-3.931300	5.241500	1.608600
Mo	-2.263800	2.313200	3.908900
Mo	1.345000	3.142300	5.054700
Mo	2.132200	6.778500	3.516200
Mo	2.132200	6.778500	-3.516200
Mo	1.345000	3.142300	-5.054700
Mo	-2.263800	2.313200	-3.908900
Mo	-3.931300	5.241500	-1.608600
Mo	-1.205400	8.408700	-1.710600
Mo	-0.836000	5.351200	0.000000
Mo	-4.887200	0.808000	-1.544700
Mo	2.679000	10.082800	-1.554300
Mo	-1.046700	5.498500	-3.336300
H	-3.927400	7.399600	2.850800
H	-0.808900	2.632100	1.484400
H	0.111900	2.010800	2.536500
H	2.324600	7.098000	1.045400
H	0.876800	11.388100	2.615600
H	-6.407200	2.543300	2.450100
H	1.206200	8.788400	4.684300
H	-6.407200	2.543300	-2.450100
H	0.876800	11.388100	-2.615600
H	2.324600	7.098000	-1.045400
H	0.111900	2.010800	-2.536500
H	-0.808900	2.632100	-1.484400
H	-3.927400	7.399600	-2.850800
H	1.206200	8.788400	-4.684300

Title:	/single_point_recalculations_Eel/T125 Mo36O128-32H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96684
Program:	ADF 2019
Author:	Junkers, Laura S.
Formula:	H32Mo36O128
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.96300	Å
Dielectric Constant (EPSL)	49.70000
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

Type	Value	Units
Electrostatic Energy	-1040.5635	eV
Kinetic Energy	1246.6366	eV
Coulomb (Steric+OrbInt) Energy	-538.4137	eV
XC Energy	-1086.8354	eV
Solvation	-51.8453	eV
Total Bonding Energy	-1471.0212	eV

Factor
Cpu	22847.93
System	50.44
Elapsed	23036.34

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing

Charge:	-8
Multiplicity:	1