/Organic_path_b 2b

Title:	/Organic_path_b 2b
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6180
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	-0.194835	-0.021025	3.463194
O	-0.469647	-1.892840	4.730153
C	-0.105949	-1.253670	3.701533
C	0.550177	-2.167225	2.626432
H	1.463735	-2.610625	3.043329
H	-0.138725	-2.975763	2.355973
N	0.900866	-1.486816	1.389739
C	1.892998	-0.608158	1.176807
N	0.139659	-1.648897	0.267079
N	0.661859	-0.884756	-0.662829
C	1.741527	-0.230169	-0.144557
C	2.534882	0.682470	-0.968077
O	3.503282	1.314207	-0.571229
O	2.117237	0.785414	-2.252889
H	1.325334	0.191272	-2.362476
H	2.610776	-0.333470	1.938444

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	0.67

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	0.39
System	0.21
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	0.41
System	0.20
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	0.41
System	0.20
Elapsed	0.77

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-104.0703	eV
Kinetic Energy	82.3217	eV
Coulomb (Steric+OrbInt) Energy	23.7262	eV
XC Energy	-112.2101	eV
Solvation	-2.9249	eV
Total Bonding Energy	-113.1573	eV

Fit Test

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


Sum-of-Fragments:	0.00001174355250
Orthogonalized Fragments:	0.00085411061294
SCF:	0.00039673313029

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
19.06803768	-16.86583065	22.80748161	25.50309900	15.64214327	-44.57113668

Vibrational Frequencies and Intensities

IR spectrum

Selected frequency :

Zero Point Energy


Zero-point	2.706139	eV

Thermochemistry

Temp		Transl	Rotat	Vibrat	Total
298.15	Entropy (cal.mol-1.K-1):	41.300	30.824	28.772	100.895
	Internal Energy (kcal.mol-1):	0.889	0.889	66.734	68.512
	Constant Volume Heat Capacity (cal.mol-1.K-1):	2.981	2.981	29.080	35.042
	G (kJ.mol-1 // kcal.mol-1)				-10754.7 // -2570.4

Timing

Factor
Cpu	2145.99
System	82.35
Elapsed	2283.96

Input file

Report data

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