/B3LYP/PMo P01Mo09O31-2H

Title:	/B3LYP/PMo P01Mo09O31-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93823
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo9O31P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

43
/B3LYP/PMo P01Mo09O31-2H
Mo	0.581600	-2.736600	2.145000
O	-2.500400	-2.874200	-0.112100
Mo	-0.662300	3.658600	-0.602100
Mo	3.478800	0.641200	0.329900
Mo	-2.416500	-1.411200	0.806900
Mo	1.130300	1.238300	-2.416100
Mo	2.243000	3.547500	1.839200
O	1.861400	1.532800	-3.933900
O	2.840200	5.077900	2.328500
Mo	2.040600	0.474100	3.503500
Mo	1.332300	-2.320600	-1.221500
Mo	-2.311600	1.031600	-2.102200
O	0.083700	-1.102200	0.261200
O	-1.379700	0.304500	1.606200
O	-0.348700	1.275400	-0.543000
O	1.151300	0.980500	1.422700
O	0.230400	0.719800	4.090200
O	-2.717700	-0.208700	-0.755900
O	2.701000	-3.106600	-1.920900
O	1.304500	-0.628100	-2.225600
O	5.127300	0.612100	-0.140600
O	2.882700	-0.972900	-0.078000
O	-1.779400	3.251000	0.910800
O	1.583400	-1.381000	2.935700
O	0.850200	3.860300	0.610100
O	-1.030400	5.279300	-0.970600
O	2.543200	1.485400	-1.190500
O	-3.888000	-1.319900	1.689500
O	-0.018400	-3.080600	-1.974600
O	-3.611400	0.895600	-3.215200
O	-0.788900	0.802500	-3.101100
O	2.138200	2.501100	3.370100
O	1.301900	-3.337100	0.546300
O	-2.246400	2.806900	-1.663300
O	3.531600	0.431900	2.265900
P	-0.107400	0.396900	0.730800
O	2.842000	0.220200	4.983900
O	3.555600	2.756400	0.927300
O	-1.215900	-2.392700	2.208800
O	0.414900	3.079600	-2.070000
O	0.781600	-4.072000	3.201800
H	-2.269400	4.046200	1.218900
H	0.141100	0.634600	5.065700

MOLECULAR INFO

Charge:	-1
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	-278.3818	eV
Kinetic Energy	377.5252	eV
Coulomb (Steric+OrbInt) Energy	-165.3031	eV
XC Energy	-347.1288	eV
Solvation	-2.4566	eV
Total Bonding Energy	-415.7451	eV

Fit Test

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


Sum-of-Fragments:	0.00000000067391
Orthogonalized Fragments:	0.00046141333499
SCF:	0.00018403527423

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
-4.23026475	7.87961205	8.20213184	12.13500691

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-24.17580868	-17.97942882	-3.78813374	0.21880396	11.55491222	23.95700473

Timing

Factor
Cpu	762.75
System	30.21
Elapsed	800.28

Report data

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