/single_point_half_capsules C90_ABAB

Title:	/single_point_half_capsules C90_ABAB_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/666
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 C90_ABAB_half1
C	1.639700	-3.407700	6.936700
C	0.485200	-3.093400	7.645900
C	0.358800	-1.902900	8.389000
C	1.448900	-1.018700	8.437800
C	2.617900	-1.335900	7.718000
C	2.725400	-2.494100	6.948200
H	-0.352800	-3.787500	7.631900
H	3.452800	-0.638800	7.749300
C	1.436800	0.271200	9.244500
H	2.452100	0.439900	9.628300
H	0.795700	0.154300	10.124200
C	1.745900	3.290400	6.944300
C	2.024600	2.174300	7.728800
C	1.023600	1.501000	8.451500
C	-0.291400	1.990500	8.407000
C	-0.571800	3.131500	7.624700
C	0.414600	3.781200	6.887400
H	3.044100	1.796300	7.772600
H	-1.593800	3.504300	7.594000
C	-1.430800	1.361500	9.195300
H	-2.083100	2.170600	9.550900
H	-1.036500	0.873100	10.092500
C	-4.190500	0.133200	6.883400
C	-3.362500	0.925400	7.670700
C	-2.285800	0.387800	8.401200
C	-2.056700	-0.996200	8.358600
C	-2.910300	-1.802100	7.575400
C	-3.960000	-1.264200	6.830500
H	-3.536500	1.998700	7.714100
H	-2.727000	-2.874700	7.538400
C	-0.943800	-1.676800	9.144200
H	-1.315200	-2.658700	9.467900
H	-0.745800	-1.111800	10.061600
O	2.666500	3.968000	6.188900
C	3.994400	3.420200	6.160900
H	4.561400	4.060100	5.479100
H	4.456200	3.442200	7.158800
H	3.982800	2.389600	5.776700
O	0.222500	4.867400	6.069400
O	-5.215800	0.602800	6.103400
O	-4.799100	-1.962000	5.998700
O	1.819700	-4.548900	6.197000
O	3.807700	-2.843000	6.178000
C	0.684600	-5.419800	6.083800
H	1.005300	-6.237200	5.431600
H	0.390100	-5.824300	7.063300
H	-0.167200	-4.893000	5.627100
C	-5.360400	2.030900	6.034900
H	-6.178200	2.210700	5.331400
H	-5.617100	2.454500	7.016700
H	-4.438700	2.496400	5.656000
C	0.430300	6.852400	-2.053700
O	-0.040900	6.837100	-3.224900
N	-0.418900	6.690800	-0.967400
C	0.101200	6.729700	0.252500
N	1.422800	6.938200	0.492500
H	1.643100	7.014400	1.513900
C	2.318900	7.082500	-0.538000
C	1.842600	7.033200	-1.814000
H	2.511000	7.130300	-2.666300
N	-0.714800	6.542200	1.336400
H	-1.697000	6.244900	1.097800
C	-0.292300	6.625600	2.682100
O	0.854800	7.033400	2.987300
N	-1.231300	6.254000	3.569500
H	-2.184700	5.992700	3.213300
C	3.748000	7.268400	-0.148800
H	3.876400	8.200100	0.420000
H	4.072200	6.443000	0.498700
H	4.389100	7.303500	-1.034100
C	-1.116700	6.559300	4.993600
C	-1.124800	5.353800	5.928600
C	6.006300	-2.474400	5.244700
C	4.900100	-1.903400	6.129900
C	-5.651000	-3.936100	4.914500
C	-4.567400	-3.376300	5.845000
C	6.146200	-3.331400	-1.918800
O	6.619800	-2.892500	-3.004000
N	6.364200	-2.634100	-0.737900
C	5.896000	-3.146600	0.392200
N	5.210200	-4.320100	0.451200
H	5.014100	-4.630900	1.429700
C	4.910200	-5.025500	-0.688800
C	5.372600	-4.548700	-1.878300
H	5.160800	-5.066800	-2.810300
N	6.091300	-2.471300	1.567500
H	6.456700	-1.493100	1.449300
C	5.786800	-2.982000	2.849000
O	5.422900	-4.170300	3.013800
N	5.959700	-2.089300	3.838600
C	4.043200	-6.228500	-0.520000
H	4.393400	-6.861800	0.305500
H	3.019500	-5.900300	-0.284800
H	4.012100	-6.818400	-1.440600
H	6.239800	-1.108600	3.593500
C	-5.280000	-3.241100	-2.278900
O	-4.928600	-3.792200	-3.359100
N	-5.072000	-3.898900	-1.072700
C	-5.508000	-3.328700	0.043100
N	-6.137400	-2.124900	0.066000
H	-6.443800	-1.840500	1.025200
C	-6.300000	-1.387100	-1.082000
C	-5.886000	-1.931600	-2.261000
H	-5.990000	-1.388200	-3.196900
N	-5.313600	-3.967700	1.239800
H	-4.623400	-4.758600	1.195300
C	-5.715500	-3.458800	2.496400
O	-6.471200	-2.463100	2.593400
N	-5.235700	-4.160500	3.535600
C	-6.889200	-0.026900	-0.914400
H	-7.863700	-0.077600	-0.409700
H	-6.219100	0.582800	-0.289000
H	-7.014000	0.458100	-1.886800
H	-4.586100	-4.966000	3.360100
H	6.966800	-2.126400	5.650400
H	5.985100	-3.568200	5.308000
H	4.545100	-0.935100	5.742300
H	5.296100	-1.756300	7.146600
H	-3.562600	-3.554000	5.430500
H	-4.637200	-3.864000	6.828900
H	-5.986300	-4.900700	5.318700
H	-6.504300	-3.248700	4.916000
H	-0.195900	7.131900	5.153800
H	-1.970000	7.196100	5.270200
H	-1.772700	4.554100	5.534300
H	-1.505100	5.668100	6.912800

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	0.20
System	0.09
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	0.28
System	0.08
Elapsed	0.41

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	0.29
System	0.08
Elapsed	0.43

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-700.7518	eV
Kinetic Energy	713.2504	eV
Coulomb (Steric+OrbInt) Energy	-60.9868	eV
XC Energy	-745.9102	eV
Solvation	-4.2583	eV
Dispersion Energy	-6.9955	eV
Total Bonding Energy	-805.6521	eV

Fit Test

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


Sum-of-Fragments:	0.00000811566414
Orthogonalized Fragments:	0.00554637124204
SCF:	0.00204457776735

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
0.80681928	8.40739545	10.74949900	10.39323922	1.78152694	-11.20005850

Timing

Factor
Cpu	716.20
System	38.21
Elapsed	757.33

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