/single_point_recalculations_Eel/T75 Mo36O128-34H

ATOM INFO

Atomic coordinates [Å]

198
/single_point_recalculations_Eel/T75 Mo36O128-34H
O	5.748900	2.712600	4.330900
O	3.559700	1.337600	3.640500
O	2.103500	2.408200	5.813000
O	4.355200	0.768800	6.275500
O	3.771800	4.103600	4.004600
O	2.840900	6.692000	5.002500
O	2.109200	4.960100	1.714400
O	1.057700	4.713500	4.273100
O	1.805800	7.238300	2.746600
O	4.539400	6.050800	2.830200
O	6.483100	5.344500	4.631500
O	4.898300	3.347100	1.412900
O	2.234800	10.105000	2.692200
O	-0.146100	8.944700	1.701700
O	11.461600	1.232600	2.662900
O	10.358900	-1.225100	1.765000
O	9.011900	5.510400	0.000000
Mo	5.706000	4.489900	3.359100
O	6.416400	7.695200	0.000000
Mo	1.552300	8.677800	1.550600
O	1.717300	7.398100	0.000000
Mo	10.098400	0.458000	1.537700
O	7.391600	3.414600	2.738600
O	4.382100	-1.684600	7.676100
O	6.636200	-2.373700	6.127300
O	9.861400	3.323100	1.618500
O	5.860400	0.844300	2.240500
Mo	5.468500	4.267600	0.000000
O	8.880300	0.593100	0.000000
Mo	5.549600	-0.894800	6.662000
O	4.157500	8.469400	1.609500
H	3.191800	7.559700	4.712300
O	8.464900	2.246400	5.129600
H	5.376700	3.915700	6.361700
H	4.547400	-4.888600	6.359500
O	7.429500	3.651300	0.000000
H	8.456200	6.610100	2.882300
O	4.561300	5.845100	0.000000
O	4.283200	-1.469500	4.772200
Mo	5.528400	7.369900	1.699100
Mo	8.568600	4.477200	1.591400
Mo	7.365000	1.531800	3.997600
Mo	3.753800	2.234700	5.374300
Mo	2.413400	5.477600	3.545000
H	5.729300	1.628100	1.659300
O	4.486100	3.576600	6.589500
O	6.605400	-0.093700	7.784700
H	4.979200	0.826900	2.713400
O	6.565800	5.419400	1.726700
H	2.209500	5.700200	1.066400
O	9.086500	5.851200	2.790200
O	8.620900	0.824600	2.723600
O	6.702400	0.145100	4.863600
O	1.988300	9.820300	0.000000
H	3.210800	10.178500	2.609800
O	11.272300	0.881400	0.000000
H	11.604700	2.195200	2.527800
O	6.678700	8.065000	2.807400
H	5.376700	3.915700	-6.361700
H	3.191800	7.559700	-4.712300
O	6.678700	8.065000	-2.807400
O	6.702400	0.145100	-4.863600
O	8.620900	0.824600	-2.723600
O	9.086500	5.851200	-2.790200
O	6.565800	5.419400	-1.726700
O	6.605400	-0.093700	-7.784700
O	4.486100	3.576600	-6.589500
O	4.283200	-1.469500	-4.772200
O	8.464900	2.246400	-5.129600
O	4.157500	8.469400	-1.609500
O	5.860400	0.844300	-2.240500
O	9.861400	3.323100	-1.618500
O	6.636200	-2.373700	-6.127300
O	4.382100	-1.684600	-7.676100
O	7.391600	3.414600	-2.738600
O	10.358900	-1.225100	-1.765000
O	11.461600	1.232600	-2.662900
O	-0.146100	8.944700	-1.701700
O	2.234800	10.105000	-2.692200
O	4.898300	3.347100	-1.412900
O	6.483100	5.344500	-4.631500
O	4.539400	6.050800	-2.830200
O	1.805800	7.238300	-2.746600
O	1.057700	4.713500	-4.273100
O	2.109200	4.960100	-1.714400
O	2.840900	6.692000	-5.002500
O	3.771800	4.103600	-4.004600
O	4.355200	0.768800	-6.275500
O	2.103500	2.408200	-5.813000
O	3.559700	1.337600	-3.640500
O	5.748900	2.712600	-4.330900
Mo	2.413400	5.477600	-3.545000
Mo	3.753800	2.234700	-5.374300
Mo	7.365000	1.531800	-3.997600
Mo	8.568600	4.477200	-1.591400
Mo	5.528400	7.369900	-1.699100
Mo	5.549600	-0.894800	-6.662000
Mo	10.098400	0.458000	-1.537700
Mo	1.552300	8.677800	-1.550600
Mo	5.706000	4.489900	-3.359100
H	11.604700	2.195200	-2.527800
H	3.210800	10.178500	-2.609800
H	2.209500	5.700200	-1.066400
H	4.979200	0.826900	-2.713400
H	5.729300	1.628100	-1.659300
H	8.456200	6.610100	-2.882300
H	4.547400	-4.888600	-6.359500
O	4.406600	-4.150600	-4.274300
O	6.850900	-3.343300	-3.527300
O	8.184900	-4.726500	-5.536800
O	5.947600	-5.996500	-3.998500
O	6.155400	-8.724400	-5.006700
O	7.292600	-7.244200	-1.706600
O	8.414600	-7.324300	-4.257000
O	6.994000	-9.524100	-2.740800
O	4.661800	-7.700700	-2.842800
O	2.981600	-6.484100	-4.637600
O	5.020300	-5.005900	-1.408500
O	5.853000	-12.182700	-2.690400
O	8.453600	-11.669100	-1.697300
O	-0.601200	-0.989600	-2.569100
O	1.280200	1.063800	-1.943200
O	2.596800	-4.408400	-2.736000
O	0.201800	-3.701400	-1.671100
O	4.786800	-2.334800	-2.157800
O	4.386700	-10.124900	-1.620900
O	1.954400	-2.911500	-5.098500
O	5.506700	-4.905500	-6.547400
O	2.871800	-6.563400	-1.732600
O	0.330500	-6.341700	-2.795700
O	2.176500	-1.559200	-2.665900
O	2.051400	-9.075600	-2.812500
O	2.051400	-9.075600	2.812500
O	-0.246200	-0.625900	0.000000
O	6.157200	-11.965700	0.000000
O	2.176500	-1.559200	2.665900
O	0.330500	-6.341700	2.795700
O	2.871800	-6.563400	1.732600
O	5.506700	-4.905500	6.547400
O	4.686800	-7.499000	0.000000
O	2.485600	-4.625800	0.000000
O	1.954400	-2.911500	5.098500
O	4.386700	-10.124900	1.620900
O	2.120200	-0.983500	0.000000
O	4.786800	-2.334800	2.157800
O	0.201800	-3.701400	1.671100
O	2.596800	-4.408400	2.736000
O	7.043300	-9.695400	0.000000
O	2.415000	-8.794800	0.000000
O	0.466400	-5.990300	0.000000
O	1.280200	1.063800	1.943200
O	-0.601200	-0.989600	2.569100
O	8.453600	-11.669100	1.697300
O	5.853000	-12.182700	2.690400
O	5.020300	-5.005900	1.408500
O	2.981600	-6.484100	4.637600
O	4.661800	-7.700700	2.842800
O	6.994000	-9.524100	2.740800
O	8.414600	-7.324300	4.257000
O	7.292600	-7.244200	1.706600
O	6.155400	-8.724400	5.006700
O	5.947600	-5.996500	3.998500
O	8.184900	-4.726500	5.536800
O	6.850900	-3.343300	3.527300
O	4.406600	-4.150600	4.274300
Mo	3.957800	-5.886900	-3.357900
Mo	6.879300	-10.975400	-1.549400
Mo	0.989100	-0.599400	-1.551800
Mo	3.347600	-8.707200	-1.706700
Mo	1.171600	-5.129700	-1.601600
Mo	3.212500	-2.604900	-3.946700
Mo	6.641200	-4.055100	-5.142300
Mo	6.887700	-7.663600	-3.546300
Mo	6.887700	-7.663600	3.546300
Mo	6.641200	-4.055100	5.142300
Mo	3.212500	-2.604900	3.946700
Mo	1.171600	-5.129700	1.601600
Mo	3.347600	-8.707200	1.706700
Mo	4.218600	-5.741700	0.000000
Mo	0.989100	-0.599400	1.551800
Mo	6.879300	-10.975400	1.549400
Mo	3.957800	-5.886900	3.357900
H	0.758900	-7.232300	-2.874100
H	4.680700	-3.114700	-1.568000
H	5.636700	-2.592800	-2.638600
H	7.001300	-7.937800	-1.065000
H	4.892600	-11.992600	-2.609900
H	-1.104500	-1.776400	-2.263800
H	5.555900	-9.440700	-4.711000
H	-1.104500	-1.776400	2.263800
H	4.892600	-11.992600	2.609900
H	7.001300	-7.937800	1.065000
H	5.636700	-2.592800	2.638600
H	4.680700	-3.114700	1.568000
H	0.758900	-7.232300	2.874100
H	5.555900	-9.440700	4.711000
H	2.705000	1.445300	3.152900
H	2.705000	1.445300	-3.152900

Title:	/single_point_recalculations_Eel/T75 Mo36O128-34H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96759
Program:	ADF 2019
Author:	Junkers, Laura S.
Formula:	H34Mo36O128
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)	1.93900	Å
Dielectric Constant (EPSL)	62.59000
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	-1052.2635	eV
Kinetic Energy	1246.5030	eV
Coulomb (Steric+OrbInt) Energy	-553.1505	eV
XC Energy	-1081.1253	eV
Solvation	-30.2790	eV
Total Bonding Energy	-1470.3152	eV

Factor
Cpu	25061.65
System	47.36
Elapsed	25310.05

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:	-6
Multiplicity:	1