/single_point_recalculations_Eel/T125 Mo36O128-33H

ATOM INFO

Atomic coordinates [Å]

197
/single_point_recalculations_Eel/T125 Mo36O128-33H
O	2.533500	-2.582100	-4.322000
O	-0.112600	-2.466100	-3.901700
O	-0.796400	-4.140500	-6.012000
O	0.228800	-1.517400	-6.514200
O	1.479000	-4.744100	-4.054200
O	1.826400	-7.464500	-4.995400
O	0.380000	-6.201000	-1.722700
O	-0.667900	-6.520600	-4.273700
O	1.193800	-8.372200	-2.729400
O	3.080100	-6.080200	-2.844700
O	4.478200	-4.509300	-4.615700
O	2.082200	-3.567200	-1.419100
O	2.874100	-10.717400	-2.708900
O	0.205900	-10.802000	-1.734500
O	6.267500	1.650400	-2.585000
O	4.081900	3.382300	-1.963900
O	6.746800	-3.409700	-0.001700
Mo	3.362000	-4.146900	-3.360000
O	5.504000	-6.647200	-0.009700
Mo	1.593200	-9.785600	-1.565900
O	1.154700	-8.583600	-0.007300
Mo	4.644300	1.810700	-1.544700
O	4.289500	-2.375000	-2.716300
O	-0.806300	0.660400	-7.895400
O	0.743600	2.228700	-6.159200
O	6.449400	-1.116400	-1.664300
O	1.463100	-1.025000	-2.303200
Mo	3.041700	-4.085500	-0.007700
O	3.568800	1.248600	-0.008500
Mo	0.538300	0.381600	-6.826900
O	3.909400	-8.395500	-1.645100
H	2.494200	-8.102700	-4.669800
O	4.585700	-0.660300	-4.967500
H	2.849600	-3.561200	-6.309200
H	-2.346700	3.553100	-6.270200
O	4.456300	-2.580300	-0.005200
H	6.748700	-4.676900	-2.876800
O	3.002100	-5.901800	-0.009200
O	-1.015100	0.342700	-4.872500
Mo	4.581000	-6.771000	-1.720500
Mo	5.848900	-2.738300	-1.599100
Mo	3.178800	-0.736500	-3.954000
Mo	0.468500	-3.090100	-5.459800
Mo	0.894400	-6.530100	-3.557700
H	1.741400	-1.780500	-1.732600
O	1.949700	-3.770500	-6.627600
O	1.915100	0.319400	-7.886500
H	0.764900	-1.481700	-2.875100
O	4.555000	-4.554200	-1.726700
H	0.796800	-6.824500	-1.079500
O	6.960500	-3.712700	-2.796600
O	3.700100	0.553800	-2.612300
O	1.926100	0.050400	-4.909400
O	2.510800	-10.602600	-0.020000
H	3.761600	-10.304700	-2.620100
O	5.852800	2.029800	0.005000
H	6.784000	0.833700	-2.392400
O	5.932500	-6.818000	-2.821500
H	2.835500	-3.571800	6.294400
H	2.499600	-8.114500	4.649100
O	5.934700	-6.827900	2.802100
O	1.898900	0.035900	4.893500
O	3.672600	0.546700	2.596400
O	6.952100	-3.715000	2.795300
O	4.553500	-4.558000	1.714400
O	1.931200	0.292500	7.861400
O	1.937000	-3.783900	6.614300
O	-1.081200	0.342800	4.936500
O	4.560000	-0.661400	4.953200
O	3.911300	-8.401100	1.621000
O	1.438700	-1.042200	2.288000
O	6.440700	-1.118500	1.664200
O	0.741500	2.200400	6.145400
O	-0.786200	0.647900	7.926500
O	4.279500	-2.380200	2.706000
O	4.058100	3.375500	1.958800
O	6.239400	1.642800	2.596800
O	0.205100	-10.819200	1.695600
O	2.879600	-10.745800	2.662100
O	2.083200	-3.573100	1.404000
O	4.472400	-4.515000	4.604200
O	3.084700	-6.091200	2.830400
O	1.192500	-8.402500	2.716900
O	-0.668500	-6.540800	4.242900
O	0.412500	-6.236300	1.699300
O	1.829000	-7.479900	4.976600
O	1.476900	-4.759200	4.040100
O	0.215300	-1.535400	6.515000
O	-0.812100	-4.160100	5.996100
O	-0.126500	-2.472300	3.897100
O	2.520300	-2.593800	4.307500
Mo	0.898700	-6.545400	3.538100
Mo	0.451400	-3.104200	5.449200
Mo	3.154100	-0.746400	3.938600
Mo	5.843500	-2.741600	1.593500
Mo	4.582400	-6.776900	1.702300
Mo	0.533500	0.360900	6.828700
Mo	4.626400	1.805400	1.541600
Mo	1.591300	-9.799100	1.539900
Mo	3.356400	-4.154900	3.347600
H	6.759500	0.827800	2.407100
H	3.767700	-10.335300	2.569900
H	0.850800	-6.855000	1.064500
H	0.734900	-1.490900	2.857800
H	1.711400	-1.801300	1.719700
H	6.741000	-4.679400	2.873600
H	-2.329100	3.568900	6.308500
O	-2.187100	2.747000	4.329100
O	0.356200	3.162400	3.532200
O	1.010800	4.972300	5.534900
O	-1.683200	5.111300	3.980200
O	-2.712000	7.651900	4.960500
O	-1.060900	6.811100	1.663200
O	-0.070800	7.399100	4.196100
O	-2.405600	8.692200	2.672400
O	-3.617100	6.013000	2.831300
O	-4.532800	4.162700	4.629900
O	-2.018100	3.806500	1.428900
O	-4.651500	10.524100	2.669600
O	-2.118900	11.288700	1.656700
O	-5.173300	-2.340200	2.592800
O	-2.659000	-3.437300	1.986600
O	-3.871900	2.128200	2.748400
O	-5.638700	0.366800	1.695400
O	-0.996900	1.300800	2.242300
O	-5.041700	8.024400	1.624100
O	-3.827800	0.480000	5.071200
O	-1.468100	3.963900	6.550400
O	-4.647500	4.153500	1.729600
O	-6.781100	2.772500	2.791900
O	-2.859900	-0.657000	2.722000
O	-6.560300	5.959900	2.814700
O	-6.559600	5.919600	-2.810300
O	-4.564100	-2.338200	-0.031000
O	-4.316100	10.484200	-0.025300
O	-2.607500	-0.687000	-2.571300
O	-6.745800	2.734500	-2.790500
O	-4.634800	4.140200	-1.705900
O	-1.497900	3.961300	-6.533100
O	-3.495600	5.851900	0.010200
O	-4.058100	2.263900	0.027400
O	-3.763700	0.364700	-4.894900
O	-5.058500	8.010400	-1.649300
O	-2.484800	-1.219200	0.051100
O	-0.897300	1.387400	-2.189900
O	-5.588400	0.353700	-1.644600
O	-3.822700	2.108400	-2.683100
O	-2.470800	8.902500	-0.061700
O	-6.103100	5.901500	0.003500
O	-6.488000	2.498000	0.007000
O	-2.288900	-3.568000	-1.824500
O	-4.816300	-2.288500	-2.526000
O	-2.201200	11.323200	-1.772200
O	-4.749800	10.513900	-2.725300
O	-2.007600	3.806600	-1.385500
O	-4.514200	4.111100	-4.598600
O	-3.620800	5.996700	-2.825300
O	-2.460200	8.723900	-2.772600
O	-0.109300	7.406100	-4.243600
O	-1.089200	6.914100	-1.687600
O	-2.751100	7.599300	-5.010100
O	-1.684700	5.104800	-3.962300
O	0.997300	5.009100	-5.596700
O	0.396000	3.223500	-3.551200
O	-2.162500	2.723800	-4.296000
Mo	-3.381100	4.077800	3.359500
Mo	-3.188900	9.939800	1.513200
Mo	-3.541500	-2.011100	1.652600
Mo	-5.245700	6.279600	1.712700
Mo	-5.459000	2.088500	1.613400
Mo	-2.492100	0.825300	4.018300
Mo	-0.045300	3.640200	5.197500
Mo	-1.592800	6.991600	3.508600
Mo	-1.623700	7.002100	-3.535600
Mo	-0.039700	3.674300	-5.215500
Mo	-2.403100	0.816500	-3.917900
Mo	-5.441700	2.074700	-1.576900
Mo	-5.249700	6.262800	-1.709700
Mo	-3.068400	4.086400	0.019900
Mo	-3.250500	-2.002200	-1.463400
Mo	-3.250800	9.961000	-1.602500
Mo	-3.364600	4.057300	-3.324400
H	-6.817900	3.761500	2.864500
H	-1.467100	1.906700	1.627700
H	-0.371800	1.958700	2.702900
H	-1.655100	7.283600	1.031800
H	-5.406900	9.900700	2.592300
H	-5.856900	-1.642700	2.461300
H	-3.544900	8.061600	4.647000
H	-5.652800	-1.870500	-2.216700
H	-5.486400	9.869100	-2.642400
H	-1.650100	7.460100	-1.076400
H	-0.284700	2.027500	-2.690600
H	-1.367300	2.028200	-1.607000
H	-6.787100	3.722200	-2.876000
H	-3.576600	8.030700	-4.706200
H	-1.563200	-3.872300	-1.233400

Title:	/single_point_recalculations_Eel/T125 Mo36O128-33H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/96683
Program:	ADF 2019
Author:	Junkers, Laura S.
Formula:	H33Mo36O128
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	-1045.1484	eV
Kinetic Energy	1247.6679	eV
Coulomb (Steric+OrbInt) Energy	-548.4545	eV
XC Energy	-1083.6618	eV
Solvation	-39.7055	eV
Total Bonding Energy	-1469.3023	eV


Sum-of-Fragments:	0.00000000289471
Orthogonalized Fragments:	0.00148904480593
SCF:	0.00066610498639

Factor
Cpu	21186.42
System	49.83
Elapsed	21396.44

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

Charge:	-7
Multiplicity:	1