/B3LYP/Mo Mo06O27-12H

Title:	/B3LYP/Mo Mo06O27-12H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94087
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H12Mo6O27
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

45
/B3LYP/Mo Mo06O27-12H
O	2.255100	-2.828000	-4.186600
O	5.254400	-4.495300	-2.244900
H	0.915700	-1.996100	-2.699600
H	1.119600	-5.247100	-2.008000
O	2.114800	-5.238200	-4.357800
O	3.252600	-7.587300	-4.819900
O	0.544400	-6.025600	-2.380500
O	0.346900	-7.693800	-4.629300
O	2.017200	-8.534000	-2.542800
O	3.425800	-6.065200	-2.501100
O	4.534100	-4.225000	-4.817500
O	2.099600	-4.114200	-1.593800
O	2.910800	-3.392600	-6.730000
O	0.141100	-2.248300	-5.967000
Mo	2.995500	-0.783100	-3.319000
O	0.702000	-4.896200	-6.678600
O	7.910300	-3.296200	-1.389500
Mo	3.566700	-4.229000	-3.274200
O	6.485700	-6.296600	-0.428000
Mo	0.905500	-3.716300	-5.352300
O	-0.485100	-4.169100	-4.069100
Mo	1.668800	-7.156800	-3.594100
O	4.003200	-2.429400	-2.544600
O	6.517600	-2.626300	-3.782500
H	5.928400	-3.293300	-4.228300
O	6.331300	-0.982900	-1.569400
O	1.393200	-1.376700	-2.108200
Mo	4.869400	-6.589100	-1.080900
H	1.880100	-3.151700	-1.532200
O	3.372000	0.481100	-2.146600
O	4.291400	-8.019500	-0.220800
H	3.606500	-3.678100	-6.041900
O	4.599800	-0.744300	-4.505800
O	2.021000	-0.005000	-4.577700
O	5.554200	-7.494600	-2.751100
O	5.400100	-3.041600	0.012700
H	2.783800	-4.185500	-7.290700
O	3.849500	-5.252100	0.033400
Mo	6.265400	-2.745500	-1.740000
H	3.134500	-4.792300	-0.534600
H	4.851100	-3.888300	0.016400
H	-0.146600	-4.913400	-3.465500
H	5.297600	-1.385200	-4.178900
H	4.817200	-7.448700	-3.409700
H	3.448100	-6.714100	-5.221900

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	-205.7905	eV
Kinetic Energy	334.8005	eV
Coulomb (Steric+OrbInt) Energy	-119.5359	eV
XC Energy	-354.3176	eV
Solvation	-47.8804	eV
Total Bonding Energy	-392.7239	eV

Fit Test

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


Sum-of-Fragments:	0.00000000051701
Orthogonalized Fragments:	0.00026923313178
SCF:	0.00015740014589

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
-101.59275197	117.12127128	81.68816789	175.24678660

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-2.65369543	440.26675317	223.59110975	-214.70200619	-339.93804600	217.35570162

Timing

Factor
Cpu	492.53
System	23.20
Elapsed	522.68

Report data

Creative Commons License

This HTML file

Creative Commons License