/BP86/PMo P01Mo12O40-1H

Title:	/BP86/PMo P01Mo12O40-1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94133
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	HMo12O40P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

54
/BP86/PMo P01Mo12O40-1H
Mo	0.036600	-2.497100	2.580200
Mo	-0.024300	-2.572700	-2.534400
Mo	0.203800	2.505600	-2.649000
Mo	-0.112000	2.546600	2.577100
Mo	2.567100	-2.603200	0.184100
Mo	2.534400	2.551400	-0.089500
Mo	-2.455400	2.556400	0.005100
Mo	-2.532200	-2.541000	-0.099500
Mo	-2.502500	-0.174100	-2.618700
Mo	-2.628200	0.163600	2.522300
Mo	2.554200	-0.080600	2.556700
Mo	2.610300	0.035400	-2.511100
O	0.872700	-0.871900	0.901200
O	-0.891800	-0.893500	-0.928300
O	0.910600	0.900700	-0.925400
O	-0.923000	0.938700	0.840500
O	-3.014900	-1.172800	1.187200
O	3.029500	-1.222500	-1.195800
O	-2.996400	1.205500	-1.074800
O	3.036000	1.163700	1.146100
O	1.144500	-1.139500	-3.044700
O	1.207700	1.183300	3.032400
O	-1.192700	1.214800	-2.962400
O	-1.189600	-1.174200	3.024300
O	-1.134800	3.078500	-1.126800
O	-1.155700	-3.036800	1.140200
O	1.168200	3.012300	1.179800
O	1.199700	-3.050200	-1.201900
O	3.417100	-1.499100	1.472300
O	-3.393400	-1.441800	-1.492600
O	3.378000	1.502800	-1.534900
O	-3.387100	1.549200	1.532900
O	1.535800	-1.518800	3.362400
O	1.527600	1.495300	-3.463600
O	-1.462700	1.457300	3.414600
O	-1.515300	-1.491800	-3.461000
O	-1.518100	-3.346900	-1.553700
O	-1.516400	3.356800	1.518300
O	1.491000	-3.400700	1.490900
O	1.494400	3.389300	-1.522600
O	-0.230900	-3.710800	3.759400
O	0.236200	-3.746400	-3.754400
O	-0.154200	3.724600	-3.798100
O	0.169400	3.748300	3.761700
O	3.754500	-3.797100	-0.123100
O	3.728500	3.747500	0.186600
O	-3.767400	3.870100	-0.228200
O	-3.736400	-3.728500	0.168500
O	-3.736900	0.218900	-3.739700
O	-3.803500	-0.142500	3.728900
O	3.768200	0.196000	3.731600
O	3.787400	-0.248700	-3.722600
P	-0.001900	0.014200	-0.027800
H	-4.535800	3.690200	-0.814600

MOLECULAR INFO

Charge:	-2
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	-351.4749	eV
Kinetic Energy	418.2617	eV
Coulomb (Steric+OrbInt) Energy	-175.9456	eV
XC Energy	-326.7370	eV
Solvation	-4.9873	eV
Total Bonding Energy	-440.8832	eV

Fit Test

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


Sum-of-Fragments:	0.00000000094244
Orthogonalized Fragments:	0.00050185809597
SCF:	0.00018573250167

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
-7.00955899	5.42992686	-1.60088353	9.01004167

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
16.53610335	-27.89119849	10.20588071	0.16024815	-5.89043678	-16.69635150

Timing

Factor
Cpu	302.68
System	15.98
Elapsed	327.57

Report data

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