/single_point_half_capsules C60_ABAB

Title:	/single_point_half_capsules C60_ABAB_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/618
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 C60_ABAB_half1
C	-12.032100	10.438500	-9.891200
C	-11.749900	11.555900	-10.669800
C	-12.727700	12.519100	-10.987000
C	-14.030400	12.328700	-10.509300
C	-14.343900	11.130900	-9.834200
C	-13.373400	10.187400	-9.513200
H	-10.727600	11.714100	-11.006000
H	-15.369800	10.974000	-9.509800
C	-15.078900	13.424600	-10.496300
H	-16.077400	12.971800	-10.574000
H	-14.972600	14.097800	-11.352100
C	-15.328700	14.142500	-6.756900
C	-15.461300	13.568400	-8.016800
C	-14.994300	14.200900	-9.185800
C	-14.389300	15.458200	-9.067300
C	-14.374700	16.094500	-7.808800
C	-14.826000	15.462500	-6.654900
H	-15.898400	12.575600	-8.095700
H	-13.944900	17.090600	-7.738700
C	-13.562700	16.090400	-10.170800
H	-13.623500	17.184800	-10.088900
H	-13.942900	15.828700	-11.162600
C	-10.060800	15.834600	-8.677500
C	-11.360000	16.235600	-8.970000
C	-12.104400	15.668100	-10.022900
C	-11.502000	14.676400	-10.806900
C	-10.142800	14.367300	-10.592700
C	-9.414600	14.920700	-9.545000
H	-11.833600	16.979100	-8.333100
H	-9.672700	13.630200	-11.238900
C	-12.279100	13.767500	-11.740200
H	-11.629800	13.462700	-12.573000
H	-13.137300	14.281000	-12.183400
O	-15.661500	13.519700	-5.579000
C	-15.784500	12.089200	-5.646700
H	-15.783600	11.743200	-4.610100
H	-16.720600	11.783200	-6.135800
H	-14.929200	11.648500	-6.179100
O	-14.813100	16.016800	-5.397000
O	-9.337200	16.269100	-7.594200
O	-8.099000	14.638800	-9.265900
O	-11.091600	9.537300	-9.456200
O	-13.607600	9.016800	-8.832200
C	-9.733100	10.007400	-9.468400
H	-9.172500	9.310400	-8.841000
H	-9.310800	10.008400	-10.483400
H	-9.667300	11.018000	-9.040500
C	-10.106300	16.850500	-6.527600
H	-9.436300	16.888200	-5.665200
H	-10.443200	17.867300	-6.775100
H	-10.976100	16.221800	-6.286900
C	-12.047400	15.230700	2.239800
O	-11.107700	15.283600	3.081100
N	-11.967400	15.971600	1.069000
C	-12.980300	15.907900	0.214800
N	-14.092300	15.155100	0.427200
H	-14.828400	15.306200	-0.303600
C	-14.219400	14.379100	1.552400
C	-13.212200	14.410700	2.468900
H	-13.266700	13.824100	3.381700
N	-12.913800	16.612000	-0.953600
H	-11.978400	17.036700	-1.186700
C	-13.983700	16.759300	-1.860800
O	-15.125800	16.298800	-1.615800
N	-13.657600	17.462800	-2.952900
H	-12.660000	17.746200	-3.130900
C	-15.441700	13.527100	1.638000
H	-16.351700	14.118900	1.472300
H	-15.395900	12.754900	0.855100
H	-15.505700	13.033700	2.611800
C	-14.650300	17.902500	-3.921100
C	-14.399800	17.390100	-5.326900
C	-15.076600	7.315800	-7.994400
C	-14.985300	8.722300	-8.555100
C	-5.950600	13.759900	-9.867800
C	-7.426300	13.798600	-10.216300
C	-11.878900	4.668200	-2.108400
O	-11.976700	4.493900	-0.862000
N	-12.847600	5.400400	-2.780300
C	-12.725600	5.548800	-4.092600
N	-11.701900	5.018200	-4.813400
H	-11.824100	5.146500	-5.845600
C	-10.698000	4.307200	-4.203700
C	-10.774400	4.118800	-2.856800
H	-10.013800	3.553500	-2.325600
N	-13.654900	6.285800	-4.769700
H	-14.328100	6.839900	-4.178200
C	-13.728800	6.384000	-6.174800
O	-12.982300	5.706400	-6.923600
N	-14.682600	7.223700	-6.597000
C	-9.584100	3.842600	-5.082000
H	-9.966400	3.278400	-5.943400
H	-9.040000	4.717000	-5.469700
H	-8.884600	3.214300	-4.523700
H	-15.226200	7.808400	-5.911000
C	-2.938900	11.640700	-3.677400
O	-2.485600	10.660500	-3.024100
N	-3.536400	11.429300	-4.912000
C	-3.995000	12.481300	-5.576700
N	-3.900100	13.757100	-5.116000
H	-4.227200	14.465100	-5.816100
C	-3.336800	14.030300	-3.893900
C	-2.850000	12.986900	-3.165900
H	-2.385500	13.148000	-2.197100
N	-4.617200	12.291800	-6.777800
H	-4.834800	11.293400	-7.034500
C	-5.008400	13.329200	-7.649300
O	-4.737700	14.531600	-7.408700
N	-5.644300	12.889900	-8.743000
C	-3.351200	15.457900	-3.459000
H	-2.895700	16.108200	-4.218100
H	-4.392500	15.784900	-3.321800
H	-2.817200	15.582100	-2.512800
H	-5.897700	11.873700	-8.845500
H	-16.122500	6.985800	-8.090100
H	-14.446400	6.638700	-8.581000
H	-15.394500	9.453600	-7.839400
H	-15.573700	8.773300	-9.484800
H	-7.856400	12.784000	-10.199000
H	-7.541900	14.212700	-11.230500
H	-5.407200	13.397400	-10.753900
H	-5.596100	14.769900	-9.634800
H	-15.639100	17.579400	-3.578300
H	-14.639300	19.002200	-3.961300
H	-13.333500	17.480100	-5.589900
H	-14.988700	17.995100	-6.034200

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	0.13
Elapsed	0.44

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	0.12
Elapsed	0.54

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	0.13
Elapsed	0.54

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	0.14
Elapsed	0.55

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.8704	eV
Kinetic Energy	720.7370	eV
Coulomb (Steric+OrbInt) Energy	-63.1579	eV
XC Energy	-747.8095	eV
Solvation	-4.0487	eV
Dispersion Energy	-7.2537	eV
Total Bonding Energy	-805.4032	eV

Fit Test

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


Sum-of-Fragments:	0.00000812479418
Orthogonalized Fragments:	0.00553538200967
SCF:	0.00203651172659

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
41.77706950	-323.42049888	390.76098519	32.73368582	-432.54055711	-74.51075532

Timing

Factor
Cpu	767.80
System	38.34
Elapsed	807.07

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