/B3LYP/PMo P01Mo11O39-1H

Title:	/B3LYP/PMo P01Mo11O39-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93816
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo11O39P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

52
/B3LYP/PMo P01Mo11O39-1H
Mo	0.050500	-2.609900	2.519700
P	-0.071500	-0.047800	-0.042600
Mo	0.112900	2.536000	-2.478000
Mo	-0.026500	2.620600	2.461100
Mo	2.445600	-2.610000	-0.023900
Mo	2.686500	2.482800	-0.139000
Mo	-2.606600	2.453200	0.064100
Mo	-2.651000	-2.483200	-0.106500
Mo	-2.442700	-0.270300	-2.721600
Mo	-2.491700	0.159500	2.662300
Mo	2.512000	-0.170500	2.588200
Mo	2.436500	-0.063600	-2.672300
O	0.825300	-0.979400	0.847600
O	-1.028700	-0.897100	-0.918300
O	0.875400	0.825200	-0.942100
O	-0.892400	0.904600	0.902000
O	-3.001900	-1.172300	1.189800
O	3.008600	-1.159200	-1.160700
O	-3.059100	1.169800	-1.120000
O	3.010200	1.219000	1.218700
O	1.301600	-1.217200	-3.306500
O	1.106600	1.172400	2.991700
O	-1.158900	1.156700	-2.995400
O	-1.170500	-1.176400	3.065400
O	-1.170600	3.036500	-1.113500
O	-1.210300	-3.071200	1.233500
O	1.182700	3.114100	1.159700
O	1.214200	-3.258800	-1.104000
O	3.358300	-1.436400	1.545300
O	-3.448300	-1.549900	-1.562400
O	3.452400	1.541800	-1.489300
O	-3.424200	1.449600	1.566400
O	1.436100	-1.473300	3.451000
O	1.512300	1.531600	-3.377800
O	-1.506500	1.509700	3.467200
O	-1.721100	-1.478700	-3.750300
O	-1.555500	-3.593100	-1.284300
O	-1.539500	3.350500	1.554700
O	1.533700	-3.387400	1.595000
O	1.498400	3.389100	-1.445500
O	-0.220300	-3.780800	3.772600
O	3.803600	-0.177300	-3.756200
O	-0.195100	3.753400	-3.675900
O	0.232600	3.793100	3.721900
O	3.782700	-3.723300	-0.163400
O	3.844200	3.736600	0.193400
O	-3.805400	3.696800	-0.168600
O	-3.903600	-3.637300	0.226500
O	-3.793100	0.292900	-3.681300
O	-3.714700	-0.195700	3.843100
O	3.686100	0.187100	3.818400
H	-0.590500	-3.341600	-1.265800

MOLECULAR INFO

Charge:	-6
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	-333.3670	eV
Kinetic Energy	481.2236	eV
Coulomb (Steric+OrbInt) Energy	-174.4407	eV
XC Energy	-463.5355	eV
Solvation	-42.8137	eV
Total Bonding Energy	-532.9334	eV

Fit Test

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


Sum-of-Fragments:	0.00000000083567
Orthogonalized Fragments:	0.00050192290334
SCF:	0.00019613922017

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
0.07066431	-1.67202559	0.18073380	1.68324916

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-14.29354095	2.53184139	-2.55377402	11.38136999	5.12444211	2.91217096

Timing

Factor
Cpu	1355.64
System	43.41
Elapsed	1410.52

Report data

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