/B3LYP/Mo Mo07O23-2H

Title:	/B3LYP/Mo Mo07O23-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94082
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Mo7O23
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

32
/B3LYP/Mo Mo07O23-2H
Mo	1.410300	-2.190300	-0.849100
Mo	1.968400	2.206900	-0.664200
Mo	3.254100	-0.294600	1.093600
Mo	-0.098000	0.147700	1.338200
Mo	-1.882200	-1.717900	-1.195300
Mo	-1.405800	2.014100	-1.325600
Mo	-3.445700	-0.048200	1.452300
O	-0.424800	-1.555800	0.641100
O	0.125900	1.864500	0.733500
O	1.553300	-0.050100	-0.136700
O	0.411200	2.105900	-1.900200
O	2.554000	-2.054400	0.796200
O	-0.135400	-1.566400	-1.951700
O	4.720100	-0.429600	0.198200
O	-2.089600	-3.437500	-1.020100
O	-2.289400	1.953700	-2.826400
O	-1.813100	0.358400	2.314600
O	-4.255300	1.312900	0.767800
O	2.041300	3.910000	-0.309200
O	2.624700	-2.149000	-2.093100
O	-4.553900	-0.599600	2.886600
O	-1.855400	0.411000	-0.380500
O	-3.398800	-1.488400	0.359700
O	1.007900	-3.870100	-0.613600
O	3.188000	1.914800	-1.872300
O	1.062400	-0.076000	2.631200
O	2.988100	1.598500	0.952800
O	-1.966000	3.452100	-0.508900
O	-2.876300	-1.273000	-2.549400
O	3.815500	-0.438900	2.919500
H	3.049600	-0.367100	3.534300
H	-5.264100	0.027000	3.148200

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	-189.1467	eV
Kinetic Energy	273.3003	eV
Coulomb (Steric+OrbInt) Energy	-134.8920	eV
XC Energy	-256.4895	eV
Solvation	-6.8208	eV
Total Bonding Energy	-314.0487	eV

Fit Test

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


Sum-of-Fragments:	0.00000000050879
Orthogonalized Fragments:	0.00029459035777
SCF:	0.00012650817647

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
-9.26456622	0.24535666	14.86951152	17.52126593

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-0.74128441	-5.06905729	-25.27474265	-37.91776186	0.88398975	38.65904627

Timing

Factor
Cpu	341.07
System	18.99
Elapsed	366.00

Report data

Creative Commons License

This HTML file

Creative Commons License