/Organic_path_b 1b

Title:	/Organic_path_b 1b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6181
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 1b
O	-1.628852	-1.743302	3.072101
O	-0.514797	-2.880416	4.698741
C	-0.605182	-2.058677	3.738649
C	0.745455	-1.401709	3.355940
H	1.205777	-0.970979	4.251554
H	1.416994	-2.187063	2.971124
N	0.657991	-0.295652	2.382670
C	3.240297	0.550910	0.942912
N	0.218214	-0.544666	1.268021
N	-0.144366	-0.633496	0.179960
C	3.045599	0.469531	-0.249346
C	2.859091	0.356690	-1.669460
O	3.106031	-0.653982	-2.307397
O	2.378565	1.456581	-2.293547
H	2.251550	2.186801	-1.637025
H	3.414840	0.618856	1.997160

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	0.36
System	0.19
Elapsed	0.66

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	0.43
System	0.19
Elapsed	0.73

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	0.42
System	0.20
Elapsed	0.74

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	0.43
System	0.19
Elapsed	0.74

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-95.0062	eV
Kinetic Energy	78.5039	eV
Coulomb (Steric+OrbInt) Energy	16.6516	eV
XC Energy	-106.9175	eV
Solvation	-3.2751	eV
Total Bonding Energy	-110.0433	eV

Fit Test

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


Sum-of-Fragments:	0.00001152215080
Orthogonalized Fragments:	0.00105981021858
SCF:	0.00033518376471

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
25.86125774	-4.10073325	40.74535755	15.88294370	41.75757574	-41.74420144

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.514586	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.300	31.567	31.508	104.375
	Internal Energy (kcal.mol-1):	0.889	0.889	62.702	64.479
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	30.104	36.066
	G (kJ.mol-1 // kcal.mol-1)				-10475.5 // -2503.7

Timing

Factor
Cpu	1421.31
System	36.34
Elapsed	1472.84

Input file

Report data

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