/single_point_half_capsules C60_AAAA

Title:	/single_point_half_capsules C60_AAAA_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/683
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_AAAA_half2
C	0.679600	3.529600	-6.068700
C	-0.218900	3.055800	-7.021100
C	0.130900	2.059200	-7.947500
C	1.441400	1.553800	-7.940400
C	2.367200	2.104200	-7.034700
C	2.014600	3.067600	-6.097100
H	-1.239200	3.432100	-7.018800
H	3.400700	1.757600	-7.024000
C	1.881000	0.364400	-8.778100
H	2.925800	0.510900	-9.084500
H	1.293200	0.289800	-9.698000
C	2.754300	-2.237700	-6.143100
C	2.810700	-1.170500	-7.037100
C	1.786000	-0.919100	-7.966000
C	0.693400	-1.798500	-8.028100
C	0.686800	-2.920400	-7.179500
C	1.677200	-3.148400	-6.232700
H	3.649300	-0.479900	-6.986200
H	-0.132100	-3.638500	-7.220400
C	-0.542200	-1.535300	-8.871800
H	-0.937900	-2.493900	-9.234400
H	-0.298600	-0.941800	-9.757900
C	-3.217600	-1.119000	-6.203400
C	-2.327200	-1.656300	-7.129900
C	-1.610800	-0.851700	-8.031300
C	-1.835100	0.534100	-8.032100
C	-2.807200	1.056500	-7.159000
C	-3.487000	0.267700	-6.238600
H	-2.139900	-2.727400	-7.122000
H	-3.026800	2.124200	-7.152100
C	-0.984900	1.511400	-8.826100
H	-1.614200	2.348300	-9.158600
H	-0.582000	1.044600	-9.729800
O	3.682500	-2.467400	-5.157500
C	4.656700	-1.435800	-4.948400
H	5.193400	-1.725800	-4.042300
H	5.359400	-1.370300	-5.792200
H	4.171600	-0.462600	-4.788100
O	1.521600	-4.205700	-5.358900
O	-3.848600	-1.858600	-5.232800
O	-4.325800	0.885300	-5.332800
O	0.348200	4.422900	-5.079900
O	2.959300	3.473500	-5.176000
C	-1.053400	4.653100	-4.876800
H	-1.123400	5.202500	-3.935500
H	-1.484200	5.253600	-5.691600
H	-1.598500	3.703200	-4.784000
C	-3.303000	-3.163600	-4.985800
H	-3.755200	-3.496500	-4.049500
H	-3.558600	-3.864900	-5.793200
H	-2.211100	-3.117400	-4.866900
C	0.969000	-6.362500	2.739800
O	-0.026600	-6.501200	3.499100
N	0.786200	-6.378300	1.362800
C	1.847700	-6.235000	0.583500
N	3.107100	-6.061200	1.061500
H	3.801800	-5.868800	0.296300
C	3.359000	-6.035400	2.410600
C	2.306500	-6.192100	3.262900
H	2.450300	-6.189400	4.340900
N	1.688300	-6.269400	-0.775300
H	0.688500	-6.346800	-1.104300
C	2.686200	-5.876100	-1.688300
O	3.866400	-5.630200	-1.325900
N	2.281400	-5.783300	-2.959700
H	1.304200	-6.049500	-3.233400
C	4.788100	-5.851900	2.806400
H	5.406300	-6.653300	2.378800
H	5.177800	-4.900000	2.417900
H	4.895900	-5.865800	3.894200
C	3.222200	-5.279000	-3.956700
C	2.594400	-5.180300	-5.329800
H	3.373300	-4.911200	-6.053900
H	2.153900	-6.143800	-5.628700
H	3.580400	-4.288800	-3.649800
H	4.092700	-5.950800	-4.021900
C	4.988700	4.285100	2.997600
O	5.645800	3.538800	3.772700
N	5.110800	4.120800	1.623900
C	4.396800	4.902800	0.826200
N	3.535400	5.848300	1.284000
H	3.016100	6.329400	0.506600
C	3.384000	6.080300	2.628900
C	4.109400	5.319000	3.497200
H	4.030100	5.464200	4.572100
N	4.520800	4.764500	-0.528700
H	5.110100	3.944700	-0.837700
C	3.669900	5.388500	-1.462900
O	2.849400	6.282800	-1.129900
N	3.804600	4.952200	-2.719900
H	4.544200	4.250400	-2.970000
C	2.428300	7.166100	3.004000
H	2.747100	8.122200	2.565400
H	1.423500	6.948600	2.612700
H	2.372300	7.276800	4.090300
C	2.906100	5.471800	-3.746900
C	3.217000	4.899800	-5.113300
H	2.612000	5.427100	-5.860600
H	4.280400	5.038000	-5.360200
H	1.868500	5.234900	-3.482300
H	2.999800	6.567600	-3.801800
C	-6.112600	2.254900	2.825300
O	-5.765500	3.175700	3.612200
N	-5.944900	2.423200	1.457000
C	-6.293400	1.433200	0.647400
N	-6.807500	0.255300	1.087800
H	-6.960200	-0.432000	0.307200
C	-7.019000	0.029100	2.425700
C	-6.688700	1.017700	3.305000
H	-6.838200	0.890100	4.374800
N	-6.130000	1.587800	-0.700800
H	-5.704600	2.506900	-1.002100
C	-6.331400	0.565500	-1.645900
O	-6.752500	-0.575500	-1.320600
N	-6.037600	0.902000	-2.907100
H	-5.749800	1.881100	-3.146500
C	-7.603800	-1.298400	2.784900
H	-8.587100	-1.421800	2.309600
H	-6.963500	-2.115700	2.422200
H	-7.719900	-1.390300	3.868300
C	-6.063400	-0.135400	-3.934300
C	-5.694900	0.408800	-5.297100
H	-5.842000	-0.382000	-6.042900
H	-6.334000	1.265000	-5.561400
H	-5.363600	-0.936000	-3.664200
H	-7.072200	-0.572300	-3.996800

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	0.34
System	0.19
Elapsed	1.08

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	0.43
System	0.19
Elapsed	0.78

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	0.45
System	0.20
Elapsed	0.80

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	0.44
System	0.20
Elapsed	1.82

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-702.8083	eV
Kinetic Energy	721.6400	eV
Coulomb (Steric+OrbInt) Energy	-65.3850	eV
XC Energy	-748.0510	eV
Solvation	-3.5748	eV
Dispersion Energy	-7.2201	eV
Total Bonding Energy	-805.3993	eV

Fit Test

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


Sum-of-Fragments:	0.00000813484214
Orthogonalized Fragments:	0.00553952833259
SCF:	0.00205529963937

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
-9.65421296	-7.21070784	-4.01243888	-3.53611388	-2.28381726	13.19032684

Timing

Factor
Cpu	545.42
System	20.69
Elapsed	569.06

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