/Organic_path_b 2b_

Title:	/Organic_path_b 2b_
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6183
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_b 2b_
O	-0.809977	0.221579	3.184005
O	-0.747892	-0.949828	5.134177
C	-0.452982	-0.731297	3.923967
C	0.461318	-1.835779	3.319642
H	1.347211	-1.961011	3.951045
H	-0.093200	-2.782499	3.288627
N	0.902728	-1.574855	1.957970
C	1.850390	-0.886410	0.127942
N	0.229065	-2.099820	0.923179
N	0.804237	-1.677275	-0.199153
C	1.932891	-0.800341	1.509945
C	2.853660	-0.074490	2.391706
O	2.654674	0.122012	3.579281
O	3.980728	0.407374	1.810758
H	4.054689	0.099016	0.876067
H	2.467675	-0.422028	-0.633711

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	0.11
Elapsed	0.35

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	0.10
Elapsed	0.39

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	0.38

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	0.19
System	0.11
Elapsed	0.36

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-103.9044	eV
Kinetic Energy	81.5942	eV
Coulomb (Steric+OrbInt) Energy	24.9835	eV
XC Energy	-112.0414	eV
Solvation	-3.5449	eV
Total Bonding Energy	-112.9129	eV

Fit Test

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


Sum-of-Fragments:	0.00001152549683
Orthogonalized Fragments:	0.00084272347171
SCF:	0.00038016390937

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
38.25640902	-6.08345901	5.11245904	30.16954252	-3.77302987	-68.42595154

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.698198	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.300	30.578	28.908	100.787
	Internal Energy (kcal.mol-1):	0.889	0.889	66.633	68.411
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	29.514	35.475
	G (kJ.mol-1 // kcal.mol-1)				-10731.5 // -2564.9

Timing

Factor
Cpu	4479.20
System	28.53
Elapsed	4560.15

Input file

Report data

Creative Commons License

This HTML file

Creative Commons License