/M06L/Nb Nb09O27-2H

Title:	/M06L/Nb Nb09O27-2H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/93592
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H2Nb9O27
Calculation type:	Single point (Solvation)
Method(s):	DFT ( M06-L == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

38
/M06L/Nb Nb09O27-2H
O	5.149900	7.387100	10.921900
O	3.826200	4.903800	6.041400
Nb	4.665100	6.784800	6.063900
O	8.432400	4.509900	8.171200
O	6.420300	5.859800	6.434000
O	5.377400	8.376400	7.044200
O	4.766400	7.241300	4.337600
Nb	3.687100	4.076600	7.770600
O	6.236100	4.763100	10.329900
O	2.800900	7.376200	6.620800
O	3.583400	3.834900	9.872400
O	1.892500	5.110800	8.212400
O	5.534000	2.544300	11.646300
Nb	5.470500	8.295900	9.014800
Nb	2.267800	7.153700	8.480700
O	7.047400	7.053800	8.923500
O	6.173500	9.877700	9.480000
Nb	4.357400	5.695500	10.724700
O	2.446700	6.254900	10.474000
O	4.592200	0.846600	8.929800
Nb	1.325800	4.362900	10.224300
Nb	2.648100	1.306500	9.299900
O	2.912100	2.397600	7.475500
O	-0.355600	4.994700	10.389400
O	1.078400	2.563800	9.470500
O	2.905300	1.258100	11.225900
O	1.866900	-0.243400	8.882200
Nb	6.780900	5.202700	8.253900
O	0.642900	7.898900	8.558500
O	4.490300	6.044300	8.543000
O	5.579900	3.596200	7.884700
O	3.468100	8.581300	9.112700
Nb	3.784900	2.810400	12.181200
O	4.269900	4.903000	12.408400
O	1.826100	3.786200	11.959100
O	3.713100	2.271100	13.904900
H	5.124600	1.666000	8.821800
H	6.062600	3.809900	10.663000

MOLECULAR INFO

Charge:	-7
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	-209.3418	eV
Kinetic Energy	321.3346	eV
Coulomb (Steric+OrbInt) Energy	-113.3936	eV
XC Energy	-303.1943	eV
Solvation	-63.6546	eV
Total Bonding Energy	-368.2498	eV

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
-130.35084125	-164.78526696	-311.64824250	375.85921976

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
1030.23063806	-761.27470672	-1310.79822957	599.13927587	-1610.12334423	-1629.36991393

Timing

Factor
Cpu	779.33
System	11.64
Elapsed	799.26

Report data

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