/single_point_half_capsules C60_AASB

Title:	/single_point_half_capsules C60_AASB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/631
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_AASB_half2
C	3.441200	-2.195300	6.147000
C	2.354200	-2.548800	6.948800
C	1.722000	-1.626400	7.800100
C	2.230400	-0.319400	7.883900
C	3.329000	0.025900	7.081100
C	3.924600	-0.866800	6.197800
H	1.963100	-3.563000	6.898000
H	3.733900	1.037500	7.108000
C	1.624900	0.758900	8.766100
H	2.439300	1.375500	9.169400
H	1.117700	0.314200	9.627500
C	-1.409400	0.341000	8.678300
H	-2.377500	0.720900	9.031400
H	-0.840600	0.072100	9.574300
C	0.492200	-2.091800	8.561900
H	0.636900	-3.143900	8.841800
H	0.392400	-1.536700	9.500600
C	2.463900	4.551700	5.533300
H	2.686300	5.351200	4.823500
H	2.939500	4.779400	6.497700
H	2.843300	3.593700	5.147200
C	3.527000	-4.378800	5.169700
H	4.151200	-4.889100	4.430900
H	3.585500	-4.908000	6.131400
H	2.483700	-4.354000	4.820700
C	-5.154000	-0.851200	5.471600
H	-5.990200	-1.089000	4.809000
H	-5.534100	-0.641500	6.481700
H	-4.610500	0.025300	5.086700
C	-1.149800	6.113900	4.295200
C	-1.683800	5.491500	5.570400
H	-1.057100	5.817500	6.409500
H	-2.717600	5.817100	5.757400
H	-0.162600	5.699000	4.068300
H	-1.031000	7.196200	4.472800
C	6.478100	-1.650200	3.980300
C	6.178700	-1.007600	5.317000
H	6.234000	-1.779000	6.094900
H	6.913000	-0.221800	5.550000
H	5.682700	-2.362800	3.736900
H	7.419800	-2.214900	4.076200
C	-4.621300	-4.712400	4.165600
C	-3.731000	-4.870000	5.383100
H	-4.290600	-4.548200	6.270200
H	-3.438300	-5.921800	5.514800
H	-4.849900	-3.655200	4.007400
H	-5.567800	-5.239300	4.375300
C	0.496300	3.532800	6.423800
C	1.256100	2.702200	7.244900
C	0.682700	1.657000	7.985700
C	-0.704900	1.456000	7.923200
C	-1.470600	2.318600	7.117900
C	-0.902800	3.341900	6.363900
H	2.332400	2.849000	7.300700
H	-2.551300	2.191300	7.046900
C	-3.177100	-1.965900	6.223200
C	-2.846300	-0.902300	7.062700
C	-1.667300	-0.889600	7.825200
C	-0.794400	-1.990600	7.754800
C	-1.136100	-3.059600	6.908500
C	-2.298800	-3.072500	6.143500
H	-3.517200	-0.048300	7.130300
H	-0.483100	-3.929600	6.831000
O	1.033600	4.527300	5.641400
O	-1.725700	4.042900	5.505400
O	-4.315400	-2.014400	5.457300
O	-2.490500	-4.125900	5.272900
O	4.063500	-3.051700	5.271200
O	4.878200	-0.368100	5.332800
C	-2.828400	5.375700	-2.641400
O	-3.741400	5.109100	-3.466600
N	-3.141300	5.433600	-1.291000
C	-2.196600	5.792100	-0.436600
N	-0.927400	6.102200	-0.811400
H	-0.316800	6.368500	-0.004800
C	-0.523400	5.960800	-2.119800
C	-1.459400	5.598700	-3.042100
H	-1.199100	5.438500	-4.082900
N	-2.507700	5.836500	0.896000
H	-3.413300	5.355400	1.127900
C	-1.581700	6.121800	1.917500
O	-0.434100	6.572200	1.669600
N	-2.034100	5.887800	3.156200
H	-3.001700	5.516300	3.301300
C	0.924300	6.194000	-2.399900
H	1.247500	7.170100	-2.011200
H	1.543800	5.424200	-1.914100
H	1.113700	6.164900	-3.477200
C	6.225800	0.344200	-2.893900
O	6.362400	1.277200	-3.730000
N	6.455200	0.604800	-1.550400
C	6.433500	-0.409200	-0.699400
N	6.207700	-1.695500	-1.077900
H	6.251100	-2.368500	-0.275700
C	5.815500	-1.992100	-2.362100
C	5.809900	-0.982700	-3.277500
H	5.475300	-1.136500	-4.297000
N	6.635600	-0.154900	0.632900
H	6.573900	0.864600	0.879800
C	6.593300	-1.140500	1.635400
O	6.573100	-2.367700	1.358900
N	6.591600	-0.678800	2.893400
H	6.579300	0.350600	3.072100
C	5.398600	-3.402700	-2.623300
H	6.181300	-4.107000	-2.310500
H	4.488700	-3.638000	-2.050500
H	5.190600	-3.550900	-3.687000
C	-3.266000	-5.082900	-2.868300
O	-2.610200	-5.663100	-3.772200
N	-3.133700	-5.518800	-1.557200
C	-3.902300	-4.972700	-0.628600
N	-4.811900	-3.996000	-0.887800
H	-5.339300	-3.693200	-0.035900
C	-4.906100	-3.435900	-2.141600
C	-4.138000	-3.963200	-3.137000
H	-4.143500	-3.547700	-4.139000
N	-3.767300	-5.404700	0.663300
H	-2.895800	-5.969300	0.824500
C	-4.460200	-4.852800	1.757500
O	-5.433800	-4.072700	1.601100
N	-4.005100	-5.242800	2.954900
H	-3.198600	-5.906900	3.020000
C	-5.831400	-2.272700	-2.285900
H	-6.835700	-2.522000	-1.916400
H	-5.462900	-1.417400	-1.698200
H	-5.904900	-1.970800	-3.334900

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	0.33
System	0.20
Elapsed	0.66

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	0.21
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	0.46
System	0.20
Elapsed	0.77

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	0.40
System	0.18
Elapsed	0.72

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-702.1824	eV
Kinetic Energy	721.8205	eV
Coulomb (Steric+OrbInt) Energy	-66.3275	eV
XC Energy	-748.0313	eV
Solvation	-3.6165	eV
Dispersion Energy	-7.1405	eV
Total Bonding Energy	-805.4778	eV

Fit Test

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


Sum-of-Fragments:	0.00000813325129
Orthogonalized Fragments:	0.00553640329611
SCF:	0.00204666546779

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
-9.78363995	-3.42397933	1.59869045	-11.58508872	-0.71343845	21.36872867

Timing

Factor
Cpu	806.80
System	31.78
Elapsed	840.89

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