/B3LYP/Mo Mo09O37-18H

Title:	/B3LYP/Mo Mo09O37-18H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94065
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H18Mo9O37
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

64
/B3LYP/Mo Mo09O37-18H
Mo	1.902700	0.990300	-2.278000
Mo	-0.155600	-0.353100	0.271900
H	-0.454900	5.331300	-2.267300
O	-0.789700	4.323000	1.231800
O	-1.139700	-1.708600	0.750300
Mo	1.025800	1.397500	5.466200
O	3.180000	2.210200	-2.341200
O	2.780300	0.956600	6.192300
O	2.981500	1.765400	-5.994600
O	-0.106400	2.491500	4.439100
O	3.628600	2.544600	1.052900
O	1.489600	1.369700	-0.185300
O	-1.166900	6.164900	-1.000300
O	-0.034200	-0.392700	-1.538500
Mo	1.085600	2.187800	-5.869000
Mo	0.267300	3.044500	-0.104200
O	1.003300	-0.032100	1.955000
O	0.998200	4.863700	3.580400
O	1.319200	0.920500	-3.998200
O	0.612800	-0.222600	4.592900
O	-2.163500	2.315300	2.717100
Mo	-1.331600	3.081900	-3.208900
O	2.588900	1.614300	3.598400
Mo	-2.541100	4.992300	-0.001300
O	-2.546400	6.668700	1.034400
O	0.868200	2.646000	1.764100
H	1.702400	4.072200	5.034500
O	0.326700	0.864100	-6.705800
H	-2.843000	2.905900	2.299400
H	-1.852600	1.748500	1.949300
O	2.749900	-0.548800	-1.984700
O	3.580800	-0.148000	1.401600
O	0.169400	1.230000	6.942200
Mo	2.389300	1.307500	1.869500
H	-0.818500	6.949700	-0.535200
H	2.841900	3.481800	5.965400
O	1.071700	3.493200	-7.017200
H	2.509100	3.395200	-3.619200
O	-1.732500	4.859900	3.839200
O	-1.166400	1.124900	0.544200
O	1.393200	4.296200	-0.447600
O	0.247600	2.340600	-1.952300
H	-1.317600	0.740300	-2.285400
O	-0.664500	2.758900	-4.874100
H	3.661800	2.552900	0.068800
Mo	-0.437700	3.953200	3.123700
H	3.181300	0.958900	-5.473300
O	1.791400	-1.802000	0.064300
O	-2.921700	3.797300	-3.411100
O	-1.987700	1.316200	-2.746400
O	-0.277700	4.746500	-3.076500
O	-1.560000	3.549800	-0.931700
O	-3.877800	5.103000	-1.329600
O	-3.498100	4.254200	1.272100
H	3.484100	1.047600	5.513100
H	3.082900	-0.958300	1.115300
H	2.186700	-1.509200	-0.825300
H	1.567500	-2.750100	-0.027800
O	1.873200	3.473100	5.818000
O	1.965000	3.853400	-4.311400
H	1.235600	4.300200	-3.787600
H	-3.580200	4.759100	-2.234000
H	0.711100	-0.222300	3.577200
H	-3.021600	6.503600	1.877400

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	-308.9762	eV
Kinetic Energy	453.6580	eV
Coulomb (Steric+OrbInt) Energy	-217.2963	eV
XC Energy	-452.7936	eV
Solvation	-6.2819	eV
Total Bonding Energy	-531.6900	eV

Fit Test

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


Sum-of-Fragments:	0.00000000073838
Orthogonalized Fragments:	0.00034871478188
SCF:	0.00021714254919

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
4.43084030	-23.59892750	19.79785286	31.12067967

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
76.02065728	15.47994644	40.55121772	25.87237107	71.54472541	-101.89302836

Timing

Factor
Cpu	1123.96
System	42.51
Elapsed	1176.95

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