/single_point_half_capsules C78_ABSA

Title:	/single_point_half_capsules C78_ABSA_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/644
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_half2
C	-3.449100	-2.155000	7.090000
C	-3.752500	-1.480200	8.267300
C	-3.857300	-2.144400	9.505800
C	-3.644200	-3.527500	9.552800
C	-3.362800	-4.213500	8.356400
C	-3.261800	-3.558700	7.132900
H	-3.927500	-0.406800	8.233300
H	-3.214200	-5.289700	8.398700
C	-3.635600	-4.333400	10.839900
H	-4.045800	-5.331200	10.630700
H	-4.294000	-3.880000	11.587500
C	-0.093400	-5.686600	11.232300
C	-1.417100	-5.505900	10.842500
C	-2.230100	-4.495400	11.394500
C	-1.692000	-3.657900	12.378700
C	-0.363600	-3.864500	12.797400
C	0.442900	-4.851200	12.242900
H	-1.839000	-6.154900	10.077700
H	0.040100	-3.217500	13.572000
C	-2.439600	-2.485200	12.987800
H	-2.149900	-2.398000	14.044200
H	-3.518800	-2.665900	12.978000
C	-0.520900	0.669600	12.036500
C	-0.928200	-0.508700	12.654900
C	-2.113300	-1.175800	12.288900
C	-2.909100	-0.629400	11.274400
C	-2.510500	0.576900	10.668500
C	-1.336700	1.232600	11.024800
H	-0.313200	-0.930600	13.447400
H	-3.142900	0.998400	9.891400
C	-4.156900	-1.303400	10.734900
H	-4.882000	-0.526100	10.456700
H	-4.636600	-1.910300	11.508800
O	0.760700	-6.628500	10.712800
C	0.244400	-7.425400	9.637600
H	1.069100	-8.076700	9.335600
H	-0.608300	-8.037900	9.964800
H	-0.054200	-6.795200	8.786900
O	1.749300	-5.084900	12.599100
O	0.622100	1.364200	12.346800
O	-0.901500	2.413700	10.474400
O	-3.341200	-1.570500	5.852200
O	-3.022900	-4.177800	5.932100
C	-3.452600	-0.141600	5.813100
H	-3.276000	0.133700	4.770000
H	-4.453900	0.193400	6.121000
H	-2.691200	0.333900	6.448200
C	1.557000	0.693000	13.202700
H	2.436200	1.341500	13.237700
H	1.155400	0.563400	14.218300
H	1.838800	-0.286700	12.788700
C	9.194700	-4.186500	9.512300
O	10.177600	-3.478500	9.164400
N	8.316100	-3.716700	10.480500
C	7.340300	-4.516800	10.887100
N	7.126200	-5.757100	10.375300
H	6.345700	-6.266500	10.854200
C	7.915800	-6.253900	9.368200
C	8.955900	-5.488900	8.933400
H	9.625900	-5.852500	8.158700
N	6.495400	-4.088700	11.872100
H	6.575400	-3.069900	12.125200
C	5.448900	-4.858200	12.419000
O	5.303300	-6.074100	12.144000
N	4.672800	-4.166700	13.264200
H	4.853700	-3.145900	13.442900
C	7.534400	-7.590400	8.824800
H	7.476200	-8.341100	9.625000
H	6.538600	-7.523400	8.362400
H	8.252100	-7.922700	8.069600
C	3.633000	-4.792500	14.064600
C	2.232000	-4.319100	13.716400
C	-3.058700	-6.118300	4.522900
C	-3.081000	-5.613600	5.954000
C	-1.278400	4.421900	9.201000
C	-1.829000	3.056500	9.582100
C	2.289300	-4.998200	-0.167100
O	3.341700	-5.486300	-0.661500
N	1.690500	-5.620100	0.919900
C	0.549200	-5.125900	1.378100
N	-0.053300	-4.024300	0.859300
H	-0.981900	-3.822600	1.301600
C	0.521800	-3.322300	-0.170700
C	1.681200	-3.801800	-0.702900
H	2.158300	-3.298200	-1.539300
N	-0.063400	-5.739300	2.432600
H	0.489600	-6.496900	2.910300
C	-1.346100	-5.412000	2.915800
O	-2.050000	-4.520500	2.382400
N	-1.725000	-6.173400	3.950500
C	-0.171300	-2.066600	-0.585300
H	-1.230200	-2.254700	-0.809100
H	-0.126900	-1.340700	0.241100
H	0.310600	-1.628500	-1.464100
H	-1.066700	-6.877200	4.369700
C	4.466600	5.798000	5.082600
O	4.859200	6.027400	3.906700
N	3.154200	5.402300	5.304100
C	2.754100	5.217100	6.554000
N	3.566500	5.370800	7.633000
H	3.060600	5.248100	8.542900
C	4.887800	5.707400	7.481400
C	5.348600	5.938100	6.219400
H	6.380100	6.236700	6.052700
N	1.462000	4.841300	6.789800
H	0.883800	4.628500	5.936400
C	0.870200	4.765900	8.067900
O	1.505800	5.047100	9.113000
N	-0.417500	4.399000	8.029600
C	5.709200	5.750200	8.728000
H	5.242000	6.392800	9.486700
H	5.787000	4.736100	9.149300
H	6.717300	6.117400	8.515700
H	-0.881000	4.176200	7.112200
H	-3.480900	-7.133900	4.516400
H	-3.687000	-5.476900	3.895200
H	-2.228000	-6.021900	6.519800
H	-4.015800	-5.937500	6.437900
H	-1.981800	2.439200	8.682000
H	-2.796500	3.181400	10.092700
H	-2.131100	5.082600	8.986700
H	-0.719200	4.842500	10.044000
H	3.696700	-5.879400	13.941400
H	3.818400	-4.551100	15.121300
H	2.241300	-3.246000	13.464600
H	1.568200	-4.473900	14.581400

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	0.28
System	0.08
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	0.29
System	0.08
Elapsed	0.41

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-704.0190	eV
Kinetic Energy	722.3798	eV
Coulomb (Steric+OrbInt) Energy	-64.6399	eV
XC Energy	-748.1840	eV
Solvation	-4.1832	eV
Dispersion Energy	-7.0988	eV
Total Bonding Energy	-805.7451	eV

Fit Test

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


Sum-of-Fragments:	0.00000811355911
Orthogonalized Fragments:	0.00555232992408
SCF:	0.00204160555295

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
-260.49294455	28.26177402	-106.26054688	-22.98903928	-78.23295450	283.48198383

Timing

Factor
Cpu	894.60
System	58.31
Elapsed	963.10

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