/OO_O/isodesmic_pair/nbo nbo

Title:	/OO_O/isodesmic_pair/nbo nbo
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/20546
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	H5NbO6
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å]

12
/OO_O/isodesmic_pair/nbo nbo
Nb	0.743863	0.000427	0.000000
H	1.918174	1.502275	-1.701405
O	-1.054993	0.026259	0.000000
H	1.954697	-1.532386	1.571011
H	1.918174	1.502275	1.701405
H	3.392978	0.796903	0.000000
H	1.954697	-1.532386	-1.571011
O	0.973282	1.459716	-1.459802
O	0.987354	-1.457471	-1.450671
O	0.987354	-1.457471	1.450671
O	0.973282	1.459716	1.459802
O	2.966476	-0.079648	0.000000

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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	-38.0904	eV
Kinetic Energy	71.0190	eV
Coulomb (Steric+OrbInt) Energy	-31.7489	eV
XC Energy	-72.5149	eV
Solvation	-9.8849	eV
Total Bonding Energy	-81.2201	eV

Fit Test

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


Sum-of-Fragments:	0.00000000008795
Orthogonalized Fragments:	0.00002528554417
SCF:	0.00003365882423

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
5.49608210	6.45477643	-0.00000000	-3.31490920	-0.00000000	-2.18117290

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.710273	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.692	28.499	33.553	103.744
	Internal Energy (kcal.mol-1):	0.889	0.889	45.149	46.927
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	35.286	41.248
	G (kJ.mol-1 // kcal.mol-1)				-7767.1 // -1856.4

Report data

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