/M06L/PMo P01Mo12O40-2H

Title:	/M06L/PMo P01Mo12O40-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93490
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo12O40P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

55
/M06L/PMo P01Mo12O40-2H
Mo	0.036900	-2.437400	2.643600
Mo	0.012100	-2.545800	-2.548900
Mo	0.161500	2.484300	-2.647000
Mo	-0.157900	2.544200	2.612500
Mo	2.552900	-2.553900	0.197000
Mo	2.492400	2.610500	-0.078100
Mo	-2.459200	2.559900	0.004900
Mo	-2.478600	-2.596400	-0.103800
Mo	-2.524500	-0.207700	-2.588200
Mo	-2.665500	0.143100	2.494300
Mo	2.559700	-0.007400	2.559300
Mo	2.626800	0.101300	-2.497900
O	0.902400	-0.877700	0.899500
O	-0.874400	-0.903800	-0.922000
O	0.913100	0.904000	-0.917800
O	-0.910200	0.917600	0.857900
O	-3.000000	-1.170400	1.193700
O	2.983400	-1.225300	-1.149700
O	-2.982500	1.213700	-1.091900
O	3.035700	1.169800	1.153200
O	1.165500	-1.140800	-3.041400
O	1.206100	1.195700	3.072700
O	-1.183700	1.182900	-2.969800
O	-1.201100	-1.155700	3.094000
O	-1.116100	3.061300	-1.137000
O	-1.126600	-3.000500	1.179400
O	1.170800	3.007300	1.209300
O	1.184200	-3.033600	-1.160900
O	3.405700	-1.499300	1.456500
O	-3.391300	-1.456100	-1.451600
O	3.396300	1.501700	-1.495400
O	-3.379300	1.571300	1.514100
O	1.553700	-1.504500	3.355700
O	1.546900	1.486000	-3.442500
O	-1.488500	1.468200	3.412300
O	-1.517800	-1.516500	-3.433800
O	-1.505700	-3.365500	-1.539600
O	-1.499100	3.365300	1.497900
O	1.512200	-3.361600	1.447000
O	1.503900	3.383200	-1.531400
O	-0.182600	-3.687300	3.788800
O	0.289100	-3.737500	-3.742200
O	-0.174500	3.689700	-3.809300
O	0.116000	3.750700	3.788000
O	3.861700	-3.809800	-0.215400
O	3.690300	3.796000	0.203100
O	-3.742000	3.884900	-0.249400
O	-3.680300	-3.774100	0.194800
O	-3.757800	0.175600	-3.707200
O	-3.858300	-0.139400	3.684000
O	3.791100	0.232700	3.718700
O	3.830400	-0.234200	-3.661200
P	0.007300	0.010000	-0.024200
H	-4.460500	3.762800	-0.910900
H	3.809700	-4.703400	0.196500

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	-344.9382	eV
Kinetic Energy	406.1170	eV
Coulomb (Steric+OrbInt) Energy	-173.8103	eV
XC Energy	-356.1463	eV
Solvation	-2.0117	eV
Total Bonding Energy	-470.7895	eV

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
-0.97938576	-1.94586765	-1.22162844	2.49759353

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
15.24362159	-60.45664244	13.27840098	21.16460039	-11.98849348	-36.40822198

Timing

Factor
Cpu	2032.00
System	26.63
Elapsed	2074.98

Report data

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