/BP86/PMo P01Mo11O39-0H

Title:	/BP86/PMo P01Mo11O39-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94138
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo11O39P
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

51
/BP86/PMo P01Mo11O39-0H
Mo	0.107100	0.021900	3.562100
P	-0.075900	-0.083300	0.000000
Mo	0.107100	0.021900	-3.562100
Mo	-0.108200	3.617500	0.000000
Mo	2.479700	-1.861700	1.833800
Mo	2.608300	1.757800	-1.880400
Mo	-2.578600	1.836200	-1.731300
Mo	-2.480000	-2.083200	1.707800
Mo	-2.480000	-2.083200	-1.707800
Mo	-2.578600	1.836200	1.731300
Mo	2.608300	1.757800	1.880400
Mo	2.479700	-1.861700	-1.833800
O	0.853700	-0.097700	1.266200
O	-1.020400	-1.320500	0.000000
O	0.853700	-0.097700	-1.266200
O	-0.911500	1.247300	0.000000
O	-3.051400	0.096400	1.627100
O	3.047900	-1.572100	0.000000
O	-3.051400	0.096400	-1.627100
O	3.108900	1.759600	0.000000
O	1.374400	-3.162500	-1.485500
O	1.170500	2.950500	1.305200
O	-1.163600	-1.290000	-2.928000
O	-1.152200	1.364700	2.972300
O	-1.152200	1.364700	-2.972300
O	-1.163600	-1.290000	2.928000
O	1.170500	2.950500	-1.305200
O	1.374400	-3.162500	1.485500
O	3.403600	0.118900	2.133200
O	-3.430200	-2.163100	0.000000
O	3.403600	0.118900	-2.133200
O	-3.392800	2.268000	0.000000
O	1.479300	1.387700	3.460800
O	1.532200	-1.291200	-3.482700
O	-1.456000	3.495800	1.345000
O	-1.769100	-3.679100	-1.656000
O	-1.769100	-3.679100	1.656000
O	-1.456000	3.495800	-1.345000
O	1.532200	-1.291200	3.482700
O	1.479300	1.387700	-3.460800
O	-0.200100	0.009200	5.276400
O	3.877400	-2.670400	-2.523000
O	-0.200100	0.009200	-5.276400
O	0.243700	5.328400	0.000000
O	3.877400	-2.670400	2.523000
O	3.758900	2.881200	-2.556300
O	-3.752700	2.549900	-2.812800
O	-3.842900	-2.312900	2.789900
O	-3.842900	-2.312900	-2.789900
O	-3.752700	2.549900	2.812800
O	3.758900	2.881200	2.556300

MOLECULAR INFO

Charge:	-7
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	-316.2427	eV
Kinetic Energy	410.7371	eV
Coulomb (Steric+OrbInt) Energy	-127.9568	eV
XC Energy	-346.9830	eV
Solvation	-58.5767	eV
Total Bonding Energy	-439.0220	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
0.71691690	-1.64927543	0.00000000	1.79835460

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-20.70044588	-1.00246895	-0.00000000	14.44225993	-0.00000000	6.25818596

Timing

Factor
Cpu	314.83
System	16.19
Elapsed	340.74

Report data

Creative Commons License

This HTML file

Creative Commons License