Nb4O13_1H

Title:	Nb4O13_1H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/30291
Program:	ADF 2019
Author:	Petrus, Enric
Formula:	HNb4O13
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

18
Nb4O13_1H
Nb	0.828400	5.217900	2.992700
Nb	-0.858500	2.308500	7.609500
Nb	-1.037800	2.624500	3.822700
Nb	1.039300	5.329200	6.282600
O	-0.466600	0.954500	3.356100
O	0.251500	6.765800	7.086700
O	-0.272000	3.657200	2.311200
O	0.055200	3.926400	7.610900
O	0.093800	4.147700	4.788900
O	2.365400	4.909700	2.044600
O	-2.291500	2.402800	8.708500
O	-0.078100	6.607800	2.221000
O	0.301100	0.816400	8.292000
O	-1.410900	2.000400	5.862100
O	1.637500	6.171300	4.588400
O	-2.817100	2.791400	3.454300
O	2.665200	5.011500	7.049200
H	1.126200	0.677300	7.786800

MOLECULAR INFO

Charge:	-5
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	-84.9798	eV
Kinetic Energy	152.0095	eV
Coulomb (Steric+OrbInt) Energy	-54.7276	eV
XC Energy	-139.0444	eV
Solvation	-39.4390	eV
Total Bonding Energy	-166.1813	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022837
Orthogonalized Fragments:	0.00013275106942
SCF:	0.00005528153052

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

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
400.00627189	-56.55330964	16.60808606	-99.95514122	-532.00653633	-300.05113067

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.273653	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.961	35.452	76.689	157.102
	Internal Energy (kcal.mol-1):	0.889	0.889	41.057	42.835
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	66.411	72.372
	G (kJ.mol-1 // kcal.mol-1)				-16048.3 // -3835.6

Timing

Factor
Cpu	1087.00
System	240.56
Elapsed	1373.47

Report data

Creative Commons License

This HTML file

Creative Commons License