/B3LYP/Mo Mo09O37-16H

Title:	/B3LYP/Mo Mo09O37-16H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94067
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H16Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

62
/B3LYP/Mo Mo09O37-16H
Mo	1.976300	1.064700	-2.359100
Mo	-0.118900	-0.544500	-0.012000
H	-0.574100	5.286400	-2.215500
O	-0.852100	4.228800	1.114800
O	-1.149900	-1.911600	0.341500
Mo	1.036500	1.723900	5.802600
O	3.252000	2.273300	-2.411700
O	2.873000	1.382500	6.443600
O	2.921300	2.136300	-6.015200
O	-0.097000	2.585300	4.462900
O	3.459000	2.381600	1.391000
O	1.524900	1.265700	-0.225100
O	-0.869000	6.061400	-0.836100
O	0.063200	-0.475700	-1.818200
Mo	0.978100	2.403400	-5.867800
Mo	0.252900	2.886600	-0.166800
O	0.771900	-0.180800	1.864200
O	0.887500	4.954400	3.352800
O	1.510000	0.908300	-4.089700
O	0.420700	0.095300	5.682600
O	-2.154800	2.145500	2.525500
Mo	-1.481500	3.047800	-3.076200
O	2.354600	1.269900	3.769700
Mo	-2.518200	5.147400	0.178700
O	-2.886400	6.519400	1.181200
O	0.708300	2.493600	1.740800
H	1.850000	4.324400	4.648500
O	0.347600	1.033800	-6.751500
H	-2.773800	2.707400	1.972200
H	-1.742000	1.565400	1.825700
O	2.887000	-0.525500	-1.934400
O	3.399600	-0.353100	1.535800
O	0.372100	2.331000	7.293000
Mo	2.158100	1.040500	2.030600
H	-0.036500	5.852000	-0.365800
H	3.123400	3.654500	5.283600
O	0.861000	3.725400	-6.996600
H	2.382900	3.597300	-3.594000
O	-1.846600	4.713000	3.689000
O	-1.126100	0.945400	0.290300
O	1.398100	4.156500	-0.439000
O	0.400100	2.254100	-2.074200
H	-1.229900	0.602300	-2.458900
O	-0.641100	2.729800	-4.750200
H	3.422600	2.487400	0.416700
Mo	-0.463100	3.853200	3.065100
H	3.168600	1.407200	-5.407300
O	1.799200	-1.688800	-0.042000
O	-3.097000	3.632700	-3.421300
O	-1.966400	1.178100	-2.812000
O	-0.464500	4.767400	-3.100300
O	-1.477900	3.379300	-1.101100
O	-3.525300	5.553700	-1.418600
O	-3.492700	3.839200	0.892600
H	3.385000	0.951100	5.727500
H	2.876200	-1.049500	1.010400
H	2.433600	-1.134700	-1.161400
H	1.636100	-2.646100	-0.150300
O	2.185500	3.859600	5.466600
O	1.804400	4.049500	-4.253500
H	1.005000	4.378800	-3.719100
H	-3.473300	4.860100	-2.129300

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	-301.0631	eV
Kinetic Energy	454.5754	eV
Coulomb (Steric+OrbInt) Energy	-207.2985	eV
XC Energy	-459.3206	eV
Solvation	-19.4642	eV
Total Bonding Energy	-532.5710	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073782
Orthogonalized Fragments:	0.00036642588190
SCF:	0.00021406858100

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
5.86413961	-51.51443854	4.85172302	52.07364715

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
160.19622631	55.77959439	20.76212848	-10.66755714	28.65347013	-149.52866917

Timing

Factor
Cpu	1146.16
System	40.17
Elapsed	1196.82

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

Quadrupole moment

Timing