/B3LYP/PMo P02Mo05O23-0H

Title:	/B3LYP/PMo P02Mo05O23-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93810
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo5O23P2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

30
/B3LYP/PMo P02Mo05O23-0H
Mo	0.092100	1.265900	-2.589800
O	1.312100	-0.244700	-2.840100
Mo	2.297300	-1.007200	-1.326600
O	2.377300	-1.407500	0.571700
Mo	1.501000	-1.194700	2.292700
O	0.056100	-0.396500	3.349700
Mo	-1.687400	0.005700	2.546600
O	-2.892400	0.414400	1.057800
Mo	-2.443400	1.694300	-0.336900
O	-1.112300	2.413900	-1.553800
O	1.089700	-2.894300	2.541500
O	2.861600	-1.000200	3.390100
O	3.714500	0.044700	-1.392100
O	2.921700	-2.482400	-2.052500
O	1.085400	2.569400	-3.223400
O	-0.971300	0.858700	-3.937500
O	-2.937000	3.208700	0.415700
O	-3.785900	1.365200	-1.428100
O	-2.070300	1.346000	3.628200
O	-2.631900	-1.329000	3.190400
O	-0.637700	1.639000	1.120800
O	1.733000	0.940400	1.764900
O	1.120000	0.981300	-0.677100
O	1.349700	3.199300	0.629500
P	0.897300	1.743900	0.715600
O	-1.336300	-0.124300	-1.230700
O	-2.096600	-2.475800	-0.512400
P	-0.951400	-1.467700	-0.466700
O	-0.549100	-1.109000	1.042300
O	0.349800	-2.038400	-1.118500

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	-195.9191	eV
Kinetic Energy	272.0669	eV
Coulomb (Steric+OrbInt) Energy	-41.9720	eV
XC Energy	-296.3289	eV
Solvation	-50.9795	eV
Total Bonding Energy	-313.1327	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044051
Orthogonalized Fragments:	0.00032874622609
SCF:	0.00013363556038

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
1.76496549	-4.64446411	-3.42463616	6.03442482

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.78745076	19.21445637	10.21418417	17.45448070	16.34259099	-11.66702995

Timing

Factor
Cpu	253.00
System	15.08
Elapsed	271.82

Report data

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