/Organic_path_a 2a_

Title:	/Organic_path_a 2a_
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6174
Program:	ADF 2013
Author:	Bandeira, Nuno
Formula:	C5H4N3O4
Calculation type:	Geometry optimization (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM
Temperature	298.150000 K
Pressure	1.000000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

16
/Organic_path_a 2a_
O	-0.888298	-0.426182	3.450473
O	-0.750132	-2.361557	4.634880
C	-0.435683	-1.546023	3.607704
C	0.561168	-2.229938	2.696475
H	1.475957	-2.448563	3.264322
H	0.128064	-3.162724	2.312800
N	0.926004	-1.391481	1.578502
C	1.723274	0.103601	0.246997
N	0.190652	-1.433783	0.439881
N	0.694788	-0.525514	-0.380100
C	1.892752	-0.433114	1.511501
C	2.924106	-0.111984	2.572010
O	3.494571	1.006572	2.432095
O	3.125118	-0.983556	3.468485
H	2.295954	0.889442	-0.231315
H	-1.399253	-1.872581	5.205181

MOLECULAR INFO

Charge:	-1
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
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-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.16
System	0.13
Elapsed	0.75

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.19
System	0.11
Elapsed	0.38

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.20
System	0.10
Elapsed	0.37

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.20
System	0.10
Elapsed	0.37

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-103.7877	eV
Kinetic Energy	81.0455	eV
Coulomb (Steric+OrbInt) Energy	24.7722	eV
XC Energy	-111.9786	eV
Solvation	-3.1277	eV
Total Bonding Energy	-113.0762	eV

Fit Test

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


Sum-of-Fragments:	0.00001164868031
Orthogonalized Fragments:	0.00082915660606
SCF:	0.00038060212129

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-24.83084483	-1.66649253	-49.96204687	26.09503750	-13.51340688	-1.26419267

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.703857	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.300	30.615	29.939	101.854
	Internal Energy (kcal.mol-1):	0.889	0.889	66.719	68.496
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	29.145	35.106
	G (kJ.mol-1 // kcal.mol-1)				-10748.2 // -2568.9

Timing

Factor
Cpu	3056.21
System	16.05
Elapsed	3114.06

Input file

Report data

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