/Organic_path_a 1a

Title:	/Organic_path_a 1a
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6178
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 1a
O	-0.502845	-1.858212	4.816289
O	0.166560	-3.832854	3.997534
C	-0.100235	-2.657750	3.813318
C	0.017193	-2.008871	2.445773
H	1.067246	-2.096836	2.133174
H	-0.610102	-2.568563	1.739541
N	-0.332341	-0.576953	2.497120
C	1.756236	0.515407	-0.535639
N	-1.316071	-0.216352	1.844789
N	-2.184315	0.252639	1.270635
C	2.762622	0.669208	-1.199443
C	3.991117	0.861863	-2.004315
O	3.814790	1.055657	-3.240581
O	5.079244	0.812843	-1.363159
H	0.872415	0.384033	0.052844
H	-0.651114	-0.952074	4.419827

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	0.15
Elapsed	0.48

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	0.13
Elapsed	0.40

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	0.18
System	0.13
Elapsed	0.42

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	0.18
System	0.14
Elapsed	0.40

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-95.2069	eV
Kinetic Energy	79.0374	eV
Coulomb (Steric+OrbInt) Energy	16.0959	eV
XC Energy	-106.7006	eV
Solvation	-3.4302	eV
Total Bonding Energy	-110.2044	eV

Fit Test

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


Sum-of-Fragments:	0.00001171308169
Orthogonalized Fragments:	0.00103538487550
SCF:	0.00033304899668

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
-45.29995127	-19.12275788	46.73933398	38.02717272	35.07603322	7.27277856

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.502482	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.300	32.758	23.865	97.923
	Internal Energy (kcal.mol-1):	0.889	0.889	61.407	63.184
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	25.985	31.947
	G (kJ.mol-1 // kcal.mol-1)				-10488.4 // -2506.8

Timing

Factor
Cpu	827.38
System	23.63
Elapsed	856.92

Input file

Report data

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