/single_point_half_capsules C78_ABSA

Title:	/single_point_half_capsules C78_ABSA_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/665
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 C78_ABSA_half1
C	1.012100	-8.017600	5.115200
O	-0.233000	-7.959800	5.317300
N	1.534000	-7.588200	3.902500
C	2.844300	-7.677800	3.711700
N	3.704500	-8.148100	4.652300
H	4.695600	-8.189200	4.309200
C	3.254700	-8.561400	5.882200
C	1.914400	-8.518900	6.123800
H	1.506700	-8.833900	7.080800
N	3.372900	-7.277900	2.516300
H	2.718800	-6.754600	1.877600
C	4.735800	-7.376900	2.170500
O	5.570800	-7.939600	2.924300
N	5.027000	-6.853600	0.972900
H	4.285700	-6.384200	0.396400
C	4.299300	-8.972600	6.864000
H	4.965700	-9.736200	6.440200
H	4.915300	-8.095100	7.114800
H	3.843300	-9.358700	7.780000
C	6.343300	-6.999700	0.365300
C	6.839600	-5.711800	-0.259300
O	7.281600	-4.838000	0.805300
H	7.692700	-5.939000	-0.919300
H	6.045800	-5.225200	-0.841700
H	7.043300	-7.342600	1.135100
H	6.299400	-7.766100	-0.425400
C	5.575800	-0.763700	13.195500
O	4.853300	-1.547400	13.872500
N	6.595300	-1.274600	12.404200
C	7.348900	-0.420600	11.723700
N	7.165300	0.926000	11.752300
H	7.879500	1.440900	11.177700
C	6.149500	1.490300	12.480800
C	5.358700	0.663100	13.220600
H	4.551300	1.058500	13.830800
N	8.366300	-0.898300	10.944800
H	8.398100	-1.944900	10.827600
C	9.254600	-0.089300	10.208000
O	9.231100	1.166700	10.291500
N	10.121800	-0.774700	9.454600
H	10.092400	-1.824500	9.423500
C	5.981400	2.968800	12.355100
H	6.924400	3.492300	12.562500
H	5.681400	3.215600	11.325400
H	5.209900	3.331400	13.040300
C	11.232200	-0.106300	8.786200
C	11.540100	-0.701800	7.429700
O	10.562400	-0.214200	6.480000
H	10.986700	0.956600	8.685700
H	12.139400	-0.189300	9.406800
C	-1.289900	3.502000	4.737600
O	-1.845300	3.692700	5.855300
N	-0.045700	4.061400	4.482200
C	0.504700	3.855900	3.292700
N	-0.095000	3.140200	2.305500
H	0.475200	3.112800	1.424500
C	-1.304300	2.524400	2.509500
C	-1.919000	2.703300	3.712600
H	-2.883200	2.247900	3.922400
N	1.745800	4.368500	3.035100
H	2.237500	4.812100	3.854100
C	2.407800	4.278100	1.794200
O	1.866800	3.739900	0.793700
N	3.626800	4.830800	1.786300
H	4.015200	5.284300	2.650100
C	-1.813600	1.673500	1.393100
H	-1.852000	2.238700	0.452100
H	-1.134000	0.821600	1.239900
H	-2.811300	1.289000	1.622700
C	4.403900	4.941800	0.558100
C	5.872100	4.644100	0.776500
O	6.022400	3.214500	0.945900
C	7.322300	2.780600	1.132700
C	7.847300	1.854300	0.238200
C	9.119100	1.279100	0.404100
C	9.900100	1.690600	1.497500
C	9.383100	2.646400	2.387600
C	8.103100	3.178800	2.241700
H	7.219600	1.567100	-0.606200
H	9.995200	2.955100	3.232100
C	11.261700	1.100800	1.825500
H	11.891300	1.893100	2.253000
H	11.767100	0.757800	0.917800
C	10.776600	-0.640300	5.181300
C	11.009500	0.310900	4.196300
C	11.140900	-0.026100	2.837300
C	11.081400	-1.381700	2.477100
C	10.877300	-2.349500	3.476000
C	10.693100	-2.003100	4.813900
H	11.063900	1.352800	4.513400
H	10.824400	-3.396400	3.184800
C	11.140600	-1.866900	1.038200
H	11.704000	-2.809500	1.009100
H	11.688300	-1.157600	0.410400
C	7.829200	-3.638300	0.390500
C	9.134100	-3.348400	0.767700
C	9.748600	-2.116700	0.484600
C	9.024000	-1.161000	-0.246800
C	7.712600	-1.460800	-0.652500
C	7.091200	-2.666200	-0.322800
H	9.675100	-4.119500	1.316700
H	7.158200	-0.712300	-1.214400
C	9.566600	0.217600	-0.587700
H	9.197800	0.496700	-1.584300
H	10.658600	0.193500	-0.658700
H	6.438300	4.965900	-0.112900
H	6.252300	5.170300	1.662300
O	10.411400	-2.894700	5.815200
O	5.790200	-2.975300	-0.630100
O	7.528200	4.056600	3.124300
C	10.201600	-4.257700	5.424000
H	9.890000	-4.771200	6.335900
H	9.405500	-4.329900	4.669200
H	11.125800	-4.710400	5.035400
C	5.020900	-1.942400	-1.259300
H	4.009400	-2.344800	-1.339200
H	5.007000	-1.033000	-0.640700
H	5.409700	-1.705700	-2.260500
C	8.257400	4.320100	4.329800
H	7.597700	4.947300	4.932600
H	8.472500	3.386100	4.869700
H	9.195900	4.854700	4.122700
H	3.981200	4.251600	-0.180100
H	4.320900	5.964500	0.155900
H	12.542800	-0.369400	7.115000
H	11.514300	-1.799300	7.465100

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	0.09
Elapsed	1.76

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	6.24

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	6.16

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	0.28
System	0.09
Elapsed	4.04

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-702.6440	eV
Kinetic Energy	721.5583	eV
Coulomb (Steric+OrbInt) Energy	-65.6485	eV
XC Energy	-747.9395	eV
Solvation	-3.8859	eV
Dispersion Energy	-7.0834	eV
Total Bonding Energy	-805.6430	eV

Fit Test

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


Sum-of-Fragments:	0.00000811475622
Orthogonalized Fragments:	0.00554413198830
SCF:	0.00203735424208

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
281.61253603	-28.47458740	121.26783393	21.03545763	82.63278085	-302.64799366

Timing

Factor
Cpu	488.52
System	21.76
Elapsed	521.16

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