/single_point_half_capsules C76_ABAB

Title:	/single_point_half_capsules C76_ABAB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/649
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 C76_ABAB_half2
C	-12.031600	10.153400	-10.067500
C	-11.688600	11.353400	-10.680000
C	-12.593500	12.429700	-10.776600
C	-13.876300	12.288200	-10.232100
C	-14.228200	11.066500	-9.626000
C	-13.334100	10.004300	-9.529800
H	-10.695000	11.466700	-11.109000
H	-15.231500	10.958300	-9.220500
C	-14.911300	13.400200	-10.222900
H	-15.904900	12.949400	-10.353200
H	-14.763300	14.069400	-11.076400
C	-15.684000	14.313400	-6.602700
C	-15.646500	13.675600	-7.838500
C	-14.914000	14.192400	-8.925800
C	-14.208000	15.390400	-8.756300
C	-14.271100	16.049600	-7.513300
C	-14.988500	15.535500	-6.437700
H	-16.194300	12.745000	-7.973500
H	-13.733400	16.987700	-7.396800
C	-13.337700	16.008300	-9.835200
H	-13.395100	17.101600	-9.741600
H	-13.726400	15.765100	-10.829100
C	-9.731100	15.953700	-8.601700
C	-11.073200	16.271200	-8.787000
C	-11.878500	15.597200	-9.725200
C	-11.308300	14.573000	-10.491500
C	-9.940100	14.279300	-10.331600
C	-9.143700	14.949400	-9.408800
H	-11.517800	17.064400	-8.188900
H	-9.502500	13.496100	-10.946200
C	-12.104800	13.703600	-11.446300
H	-11.459100	13.426700	-12.290900
H	-12.945900	14.260900	-11.870300
O	-16.348600	13.847500	-5.495500
C	-16.965900	12.559400	-5.620900
H	-17.420900	12.361900	-4.646700
H	-17.746600	12.558300	-6.395500
H	-16.218900	11.783000	-5.843300
O	-15.081700	16.126300	-5.200400
O	-8.898600	16.555900	-7.691500
O	-7.804500	14.719200	-9.210800
O	-11.206700	9.062000	-9.949400
O	-13.617000	8.785400	-8.967000
C	-9.870600	9.218500	-10.444700
H	-9.372900	8.265500	-10.245600
H	-9.863200	9.420200	-11.526000
H	-9.345200	10.026400	-9.912800
C	-9.526300	17.422200	-6.736600
H	-8.737300	17.693400	-6.030700
H	-9.924300	18.329500	-7.213800
H	-10.334700	16.903100	-6.201400
C	-12.296700	15.264700	2.417300
O	-11.337100	15.262700	3.237600
N	-12.233300	16.064600	1.283900
C	-13.272600	16.070300	0.460800
N	-14.391000	15.323700	0.660700
H	-15.123100	15.485700	-0.072500
C	-14.497900	14.480400	1.738400
C	-13.466500	14.445500	2.628200
H	-13.504400	13.803000	3.504000
N	-13.232700	16.857600	-0.656700
H	-12.300600	17.292800	-0.874500
C	-14.268100	16.947600	-1.610100
O	-15.393900	16.425900	-1.416900
N	-13.929600	17.659200	-2.692600
H	-12.958100	18.048400	-2.800600
C	-15.732900	13.644500	1.809000
H	-16.635500	14.268100	1.752400
H	-15.756500	12.950300	0.955900
H	-15.755200	13.063100	2.735000
C	-14.881300	18.020500	-3.731500
C	-14.533700	17.452200	-5.098800
C	-15.126700	7.137700	-8.101600
C	-14.987400	8.569100	-8.592300
C	-5.679700	13.829700	-9.892300
C	-7.179900	13.821100	-10.143100
C	-11.715200	4.638400	-2.257400
O	-11.784800	4.471100	-1.007700
N	-12.738000	5.301100	-2.921300
C	-12.642700	5.447300	-4.236000
N	-11.599900	4.975300	-4.969400
H	-11.720900	5.134300	-5.998300
C	-10.536700	4.349700	-4.366900
C	-10.585000	4.162600	-3.018000
H	-9.773200	3.666200	-2.493800
N	-13.628200	6.117600	-4.903000
H	-14.345100	6.601400	-4.304100
C	-13.705700	6.248300	-6.305300
O	-12.875600	5.701800	-7.071000
N	-14.761000	6.970300	-6.704800
C	-9.391700	3.980300	-5.250400
H	-9.736400	3.453100	-6.149400
H	-8.878300	4.899100	-5.573300
H	-8.673800	3.353300	-4.714000
H	-15.395800	7.432300	-6.005100
C	-2.770200	11.519000	-3.710700
O	-2.217600	10.546800	-3.123500
N	-3.271800	11.351100	-4.993000
C	-3.808400	12.401500	-5.599700
N	-3.911700	13.628600	-5.023200
H	-4.301500	14.352000	-5.673800
C	-3.487100	13.844800	-3.736200
C	-2.899800	12.808000	-3.074600
H	-2.529500	12.927700	-2.060700
N	-4.297400	12.260200	-6.867300
H	-4.368700	11.273900	-7.223400
C	-4.782900	13.318500	-7.663900
O	-4.733700	14.512300	-7.283400
N	-5.250100	12.909600	-8.852000
C	-3.761700	15.196400	-3.163600
H	-3.432500	15.992000	-3.845100
H	-4.846800	15.308100	-3.012200
H	-3.261100	15.319900	-2.199200
H	-5.291500	11.887600	-9.088800
H	-16.178200	6.839200	-8.220100
H	-14.506500	6.474200	-8.714200
H	-15.283600	9.274000	-7.799000
H	-15.637600	8.725500	-9.467500
H	-7.584600	12.803000	-10.022700
H	-7.380500	14.161600	-11.171100
H	-5.178700	13.541600	-10.827000
H	-5.359100	14.843000	-9.625500
H	-15.879100	17.681300	-3.432800
H	-14.898700	19.116900	-3.816800
H	-13.440800	17.425600	-5.236600
H	-14.973300	18.090100	-5.881300

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	0.21
System	0.08
Elapsed	0.33

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	0.27
System	0.09
Elapsed	0.40

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	0.09
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	0.27
System	0.09
Elapsed	0.41

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.5694	eV
Kinetic Energy	721.2135	eV
Coulomb (Steric+OrbInt) Energy	-64.2168	eV
XC Energy	-747.8947	eV
Solvation	-4.2035	eV
Dispersion Energy	-7.0780	eV
Total Bonding Energy	-805.7488	eV

Fit Test

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


Sum-of-Fragments:	0.00000811134210
Orthogonalized Fragments:	0.00555292926618
SCF:	0.00204112817209

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
54.25577138	-344.65904975	398.56534411	29.05517097	-434.85517498	-83.31094236

Timing

Factor
Cpu	512.76
System	15.76
Elapsed	530.42

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