/ADF/Expansion_Dataset/3no3 3no3

Title:	/ADF/Expansion_Dataset/3no3 3no3
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/22056
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	N3O11U
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	D(3H)
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

15
/ADF/Expansion_Dataset/3no3 3no3
U	0.000000	0.000000	0.000000
O	0.000000	-0.000000	1.807781
O	0.000000	0.000000	-1.807781
O	2.240589	1.091724	-0.000000
O	2.240589	-1.091724	0.000000
N	2.939632	-0.000000	-0.000000
O	4.163747	-0.000000	-0.000000
O	-0.174834	-2.486269	-0.000000
N	-1.469816	-2.545796	-0.000000
O	-2.065755	-1.394545	0.000000
O	-2.081873	-3.605911	-0.000000
O	-2.065755	1.394545	-0.000000
N	-1.469816	2.545796	-0.000000
O	-0.174834	2.486269	0.000000
O	-2.081873	3.605911	-0.000000

MOLECULAR INFO

Charge:

-1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
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	-111.5604	eV
Kinetic Energy	130.3877	eV
Coulomb (Steric+OrbInt) Energy	-25.3433	eV
XC Energy	-100.2390	eV
Solvation	-1.6178	eV
Total Bonding Energy	-108.3728	eV

Fit Test

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


Sum-of-Fragments:	0.00014854512357
Orthogonalized Fragments:	0.00025884664845
SCF:	0.00023668390085

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
-9.82214627	-0.00000000	0.00000000	-9.82214627	0.00000000	19.64429255

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	1.371415	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	44.241	29.206	57.570	131.017
	Internal Energy (kcal.mol-1):	0.889	0.889	40.047	41.824
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	46.038	51.999
	G (kJ.mol-1 // kcal.mol-1)				-10442.4 // -2495.8

Report data

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