/single_point_half_capsules C78_ABAB

Title:	/single_point_half_capsules C78_ABAB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/650
Program:	ADF 2013
Author:	Serapian, Stefano
Formula:	C 48 H 54 N 12 O 12
Calculation type:	Single point (Solvation)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

126
/single_point_half_capsules C78_ABAB_half2
C	-11.986600	10.076600	-10.227500
C	-11.687800	11.306900	-10.802600
C	-12.618300	12.364300	-10.835200
C	-13.883600	12.171700	-10.266100
C	-14.190300	10.920000	-9.697000
C	-13.271600	9.874300	-9.668200
H	-10.708400	11.460900	-11.251100
H	-15.181500	10.771600	-9.274300
C	-14.951200	13.251100	-10.218300
H	-15.933100	12.767400	-10.314400
H	-14.854200	13.919400	-11.080200
C	-15.661300	14.175100	-6.588600
C	-15.625200	13.522000	-7.816200
C	-14.943300	14.055300	-8.928500
C	-14.289100	15.286400	-8.793200
C	-14.343900	15.955600	-7.555300
C	-15.012200	15.426600	-6.455700
H	-16.134100	12.566200	-7.926000
H	-13.843600	16.916900	-7.465100
C	-13.492300	15.942200	-9.907200
H	-13.615500	17.030800	-9.824700
H	-13.896800	15.660800	-10.884600
C	-9.844400	16.164100	-8.826200
C	-11.205800	16.402400	-8.981600
C	-12.009200	15.622400	-9.836900
C	-11.414800	14.581700	-10.560500
C	-10.033600	14.350500	-10.413300
C	-9.241900	15.113800	-9.560700
H	-11.670800	17.215000	-8.427000
H	-9.578700	13.548300	-10.989400
C	-12.187400	13.664600	-11.491500
H	-11.542100	13.419300	-12.346400
H	-13.056400	14.186300	-11.904700
O	-16.286000	13.701800	-5.461700
C	-16.908300	12.415400	-5.572800
H	-17.338300	12.217600	-4.587200
H	-17.707200	12.417900	-6.329000
H	-16.168500	11.637200	-5.813000
O	-15.106200	16.033700	-5.227200
O	-9.007600	16.883900	-8.009100
O	-7.893000	14.938500	-9.374200
O	-11.128000	9.007100	-10.165100
O	-13.511000	8.629200	-9.142500
C	-9.813100	9.220000	-10.695300
H	-9.299900	8.260600	-10.588500
H	-9.847400	9.497000	-11.759200
H	-9.276900	9.992800	-10.124200
C	-9.617700	17.928100	-7.239400
H	-8.798500	18.393700	-6.684900
H	-10.094300	18.679400	-7.886100
H	-10.356500	17.519000	-6.533700
C	-11.892200	15.453800	2.323900
O	-10.903800	15.528600	3.106600
N	-11.913900	16.222200	1.168300
C	-12.976000	16.136100	0.378700
N	-14.033500	15.321100	0.630400
H	-14.805400	15.428200	-0.070500
C	-14.056700	14.509700	1.737900
C	-13.005000	14.578500	2.601600
H	-12.977300	13.969800	3.500800
N	-13.020800	16.891900	-0.759400
H	-12.116700	17.353100	-1.033200
C	-14.105900	16.917200	-1.660700
O	-15.202200	16.367000	-1.394000
N	-13.846200	17.605700	-2.779600
H	-12.899100	18.034400	-2.937400
C	-15.226300	13.590700	1.863200
H	-16.172800	14.140100	1.770900
H	-15.191500	12.845200	1.054000
H	-15.207900	13.066900	2.823100
C	-14.867800	17.925300	-3.764500
C	-14.569700	17.365400	-5.147000
C	-14.937100	6.936800	-8.214700
C	-14.856100	8.376200	-8.702700
C	-5.779800	13.925700	-9.894700
C	-7.267800	13.948000	-10.207300
C	-11.835800	4.489200	-2.175300
O	-11.960300	4.340900	-0.927300
N	-12.836400	5.125700	-2.896800
C	-12.679900	5.253600	-4.207600
N	-11.584700	4.811100	-4.879200
H	-11.661000	4.948300	-5.915600
C	-10.547300	4.200500	-4.219000
C	-10.666600	4.014800	-2.874500
H	-9.879400	3.529400	-2.305500
N	-13.657000	5.871900	-4.936400
H	-14.408200	6.350900	-4.378300
C	-13.633100	6.031100	-6.338200
O	-12.761600	5.480000	-7.053600
N	-14.635700	6.791200	-6.798500
C	-9.354900	3.839300	-5.040400
H	-9.644300	3.258400	-5.926300
H	-8.862200	4.760300	-5.387800
H	-8.637200	3.263600	-4.449500
H	-15.336600	7.210700	-6.136200
C	-2.978100	11.669500	-3.641000
O	-2.558100	10.675800	-2.984900
N	-3.495700	11.485800	-4.915900
C	-3.923600	12.551700	-5.578900
N	-3.897700	13.811800	-5.069900
H	-4.207200	14.535600	-5.761800
C	-3.414800	14.057600	-3.808400
C	-2.937200	13.002500	-3.091000
H	-2.541800	13.141800	-2.089600
N	-4.433100	12.392900	-6.837100
H	-4.616100	11.401200	-7.135800
C	-4.852100	13.451100	-7.670800
O	-4.651400	14.652900	-7.369300
N	-5.435200	13.030800	-8.800900
C	-3.513900	15.463700	-3.318200
H	-3.100200	16.170800	-4.049500
H	-4.574300	15.717100	-3.166000
H	-2.989600	15.581300	-2.365800
H	-5.588500	12.005200	-8.977200
H	-15.960100	6.572900	-8.388100
H	-14.245600	6.312900	-8.791200
H	-15.130100	9.068700	-7.890500
H	-15.549800	8.525300	-9.544800
H	-7.710200	12.956900	-10.018300
H	-7.421900	14.209600	-11.265800
H	-5.247000	13.590700	-10.796400
H	-5.438200	14.936400	-9.647000
H	-15.831400	17.542400	-3.410700
H	-14.938900	19.019900	-3.847900
H	-13.482700	17.349800	-5.327000
H	-15.046400	17.998500	-5.911400

MOLECULAR INFO

Charge:	0
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	7.58000
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	0.22
System	0.09
Elapsed	0.34

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	0.29
System	0.08
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	0.30
System	0.08
Elapsed	0.43

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	0.29
System	0.09
Elapsed	0.43

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.5373	eV
Kinetic Energy	721.4477	eV
Coulomb (Steric+OrbInt) Energy	-64.4520	eV
XC Energy	-747.9240	eV
Solvation	-4.2239	eV
Dispersion Energy	-7.0459	eV
Total Bonding Energy	-805.7354	eV

Fit Test

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


Sum-of-Fragments:	0.00000811371386
Orthogonalized Fragments:	0.00555631078591
SCF:	0.00204036155316

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
53.22725793	-334.10838362	401.55838091	18.36170483	-444.21709571	-71.58896276

Timing

Factor
Cpu	784.11
System	26.38
Elapsed	813.39

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

Timing

Input file