/B3LYP/Mo Mo07O23-0H

Title:	/B3LYP/Mo Mo07O23-0H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94084
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	Mo7O23
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

30
/B3LYP/Mo Mo07O23-0H
Mo	1.429500	-2.136300	-0.776200
Mo	1.977800	2.178000	-0.530800
Mo	3.385500	-0.322200	1.108900
Mo	-0.143300	0.159800	1.383200
Mo	-1.903900	-1.757500	-1.147900
Mo	-1.381300	2.004700	-1.335900
Mo	-3.510500	-0.087900	1.466500
O	-0.463100	-1.570000	0.726600
O	0.138600	1.896000	0.783500
O	1.509800	-0.062300	-0.045600
O	0.431400	2.109200	-1.860600
O	2.615100	-2.091100	0.823900
O	-0.142700	-1.534500	-1.870000
O	4.808000	-0.416700	0.091300
O	-2.022200	-3.501500	-1.057000
O	-2.243700	1.946000	-2.863300
O	-1.863300	0.409000	2.325400
O	-4.375700	1.250300	0.728600
O	2.038900	3.904500	-0.242500
O	2.598700	-2.105200	-2.074500
O	-4.535400	-0.626900	2.784100
O	-1.810900	0.417700	-0.413700
O	-3.357300	-1.576500	0.349300
O	0.998800	-3.822100	-0.548600
O	3.141400	1.858800	-1.800100
O	0.912700	-0.051100	2.755000
O	3.025400	1.614800	1.028100
O	-1.958600	3.455000	-0.525700
O	-2.878800	-1.313300	-2.527600
O	3.936000	-0.468500	2.771300

MOLECULAR INFO

Charge:	-4
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	-180.7859	eV
Kinetic Energy	274.2930	eV
Coulomb (Steric+OrbInt) Energy	-123.9808	eV
XC Energy	-262.7803	eV
Solvation	-21.8028	eV
Total Bonding Energy	-315.0567	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050831
Orthogonalized Fragments:	0.00029086964097
SCF:	0.00012111352826

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
-2.80251478	0.43118600	2.57437336	3.82980530

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.64030757	1.24457533	-7.48972696	10.49081915	2.93214072	53.14948842

Timing

Factor
Cpu	308.10
System	17.50
Elapsed	329.56

Report data

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