/single_point_half_capsules C60_ABAB

Title:	/single_point_half_capsules C60_ABAB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/647
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_half2
C	-6.152700	6.167300	0.017500
C	-6.832200	6.163200	1.232500
C	-6.420300	6.954300	2.323400
C	-5.307800	7.790600	2.168900
C	-4.610900	7.780300	0.945500
C	-5.003900	6.982300	-0.123400
H	-7.698400	5.515600	1.355900
H	-3.729700	8.410300	0.847300
C	-4.809200	8.730500	3.250000
H	-3.717200	8.810300	3.159600
H	-5.003400	8.310600	4.242500
C	-5.229900	12.353500	2.135000
C	-4.786200	11.040600	2.265400
C	-5.393700	10.130000	3.153100
C	-6.491900	10.555600	3.909500
C	-6.926500	11.889600	3.791900
C	-6.315300	12.793600	2.930100
H	-3.934200	10.704900	1.677300
H	-7.761600	12.217400	4.406500
C	-7.265400	9.648300	4.846300
H	-7.620800	10.250200	5.694200
H	-6.606800	8.883700	5.270900
C	-10.838900	9.195500	3.595000
C	-9.671000	9.728600	4.133200
C	-8.471100	8.992800	4.193800
C	-8.446800	7.695000	3.668900
C	-9.633700	7.149700	3.142800
C	-10.824700	7.867300	3.105700
H	-9.685300	10.737800	4.540600
H	-9.612700	6.128800	2.768000
C	-7.198400	6.835100	3.623600
H	-7.498900	5.785200	3.745000
H	-6.545600	7.064700	4.472200
O	-4.677500	13.292400	1.300000
C	-3.628400	12.835300	0.437600
H	-3.337300	13.709400	-0.151100
H	-2.762200	12.473600	1.011200
H	-3.985300	12.040600	-0.234900
O	-6.674300	14.111800	2.796300
O	-12.044100	9.848600	3.524700
O	-12.020100	7.376500	2.642700
O	-6.486400	5.407100	-1.075500
O	-4.343600	6.900400	-1.323800
C	-7.689600	4.637400	-0.969500
H	-7.790300	4.125500	-1.930400
H	-7.624300	3.892900	-0.162100
H	-8.562600	5.287300	-0.804500
C	-12.045500	11.222400	3.931100
H	-13.072700	11.566500	3.784300
H	-11.770800	11.331700	4.990800
H	-11.363300	11.820500	3.307800
C	-10.170600	18.042700	-2.993700
O	-11.183700	18.220900	-3.724200
N	-10.330600	17.584700	-1.693700
C	-9.249900	17.440200	-0.939800
N	-7.988900	17.688600	-1.381900
H	-7.265100	17.560700	-0.633100
C	-7.760400	18.128800	-2.661800
C	-8.836400	18.315200	-3.476900
H	-8.708300	18.684700	-4.490900
N	-9.391800	17.018500	0.351200
H	-10.354900	16.697100	0.627300
C	-8.330400	16.854200	1.263700
O	-7.152400	17.183200	0.981500
N	-8.729100	16.363400	2.444200
H	-9.714800	16.020700	2.580500
C	-6.334800	18.349900	-3.045000
H	-5.856700	19.074100	-2.370800
H	-5.774700	17.407400	-2.961800
H	-6.262400	18.714300	-4.073700
C	-7.809300	16.089700	3.536000
C	-7.610600	14.602400	3.770100
C	-2.439500	7.253900	-2.731300
C	-3.050800	7.526800	-1.368100
C	-13.478400	5.585900	2.007900
C	-12.060800	5.959300	2.405800
C	-6.240200	9.414600	-8.468900
O	-6.506200	10.378100	-9.238400
N	-5.375000	9.604300	-7.400400
C	-5.082600	8.562200	-6.635300
N	-5.612800	7.324200	-6.820000
H	-5.228200	6.615600	-6.148800
C	-6.492800	7.075100	-7.843800
C	-6.811500	8.103700	-8.678700
H	-7.484300	7.950400	-9.518400
N	-4.206800	8.722900	-5.600000
H	-3.918800	9.712700	-5.389600
C	-3.781300	7.690200	-4.740300
O	-4.104600	6.491700	-4.929000
N	-2.982600	8.126700	-3.758800
C	-7.034400	5.686900	-7.933900
H	-6.220100	4.953700	-8.015200
H	-7.601400	5.446300	-7.022800
H	-7.696800	5.585800	-8.798500
H	-2.829300	9.157600	-3.608600
C	-16.116700	8.899500	-3.831300
O	-16.165800	8.905200	-5.091800
N	-15.366000	7.934300	-3.175000
C	-15.357000	7.938100	-1.849500
N	-16.021600	8.855200	-1.097600
H	-15.932400	8.674800	-0.067700
C	-16.775500	9.841000	-1.684700
C	-16.837600	9.874800	-3.045400
H	-17.440600	10.621100	-3.556100
N	-14.646900	6.977700	-1.187500
H	-14.033200	6.365900	-1.783900
C	-14.576000	6.854800	0.214800
O	-15.260000	7.575900	0.981600
N	-13.749800	5.877900	0.610000
C	-17.455600	10.797800	-0.762500
H	-18.133300	10.265300	-0.080900
H	-16.711700	11.317200	-0.142100
H	-18.025900	11.540800	-1.327300
H	-13.141400	5.373600	-0.085200
H	-1.355900	7.424900	-2.661200
H	-2.609400	6.211200	-3.020400
H	-3.144800	8.613200	-1.211800
H	-2.408800	7.107300	-0.577100
H	-11.361900	5.683500	1.600300
H	-11.774100	5.423000	3.324500
H	-13.608200	4.507100	2.173200
H	-14.200200	6.123000	2.632600
H	-6.848200	16.569500	3.322800
H	-8.221100	16.527300	4.456000
H	-8.574000	14.076700	3.674800
H	-7.212300	14.433600	4.783400

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	0.45

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	0.51

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	0.32
System	0.12
Elapsed	0.53

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	0.52

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-704.1679	eV
Kinetic Energy	722.9439	eV
Coulomb (Steric+OrbInt) Energy	-65.0202	eV
XC Energy	-748.2782	eV
Solvation	-4.2158	eV
Dispersion Energy	-7.0697	eV
Total Bonding Energy	-805.8079	eV

Fit Test

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


Sum-of-Fragments:	0.00000810830936
Orthogonalized Fragments:	0.00554911636472
SCF:	0.00203646563236

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
-31.19143135	354.35043326	-432.82388480	-24.61184407	472.95306611	55.80327541

Timing

Factor
Cpu	597.01
System	26.94
Elapsed	625.51

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