/single_point_half_capsules C84_ABSA

Title:	/single_point_half_capsules C84_ABSA_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/643
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 C84_ABSA_half2
C	-3.557600	-2.069300	7.736500
C	-3.660100	-1.387000	8.945400
C	-3.503100	-2.034200	10.186200
C	-3.238300	-3.409500	10.202500
C	-3.155200	-4.102700	8.980500
C	-3.309000	-3.464000	7.754000
H	-3.874100	-0.319900	8.935400
H	-2.962100	-5.172400	9.004700
C	-2.997900	-4.200100	11.476200
H	-3.405200	-5.211200	11.339000
H	-3.548300	-3.758600	12.312800
C	0.580300	-5.510400	11.407300
C	-0.780900	-5.330400	11.176700
C	-1.523400	-4.322300	11.819800
C	-0.870600	-3.472200	12.723200
C	0.500400	-3.666600	12.971400
C	1.235800	-4.661800	12.334200
H	-1.293700	-5.992400	10.481800
H	0.997000	-3.007400	13.679100
C	-1.554100	-2.316400	13.431000
H	-1.117900	-2.218600	14.434600
H	-2.617400	-2.530500	13.577800
C	0.064000	0.947900	12.303000
C	-0.193800	-0.266500	12.933300
C	-1.377300	-0.995000	12.702000
C	-2.323100	-0.481900	11.804900
C	-2.067900	0.752500	11.179300
C	-0.902200	1.475400	11.410800
H	0.535500	-0.665800	13.635400
H	-2.814200	1.148300	10.494900
C	-3.615200	-1.194500	11.447300
H	-4.394100	-0.436100	11.288000
H	-3.956300	-1.811600	12.284600
O	1.356100	-6.473200	10.814400
C	0.731300	-7.234100	9.770700
H	1.519700	-7.874600	9.366300
H	-0.086100	-7.857300	10.161200
H	0.349900	-6.577300	8.975500
O	2.570400	-4.899100	12.541900
O	1.194800	1.705200	12.486700
O	-0.610700	2.689800	10.838200
O	-3.703000	-1.496800	6.496600
O	-3.258000	-4.091100	6.532300
C	-3.762800	-0.063700	6.463100
H	-3.755100	0.203700	5.402900
H	-4.683000	0.313700	6.932900
H	-2.888100	0.380300	6.960700
C	2.210100	1.137300	13.327100
H	3.032600	1.858200	13.319800
H	1.848300	1.000400	14.356700
H	2.563900	0.175600	12.926000
C	9.955400	-4.269600	9.157700
O	10.917900	-3.562000	8.753300
N	9.107200	-3.778600	10.141000
C	8.143800	-4.570100	10.592100
N	7.921300	-5.825000	10.120200
H	7.139900	-6.313900	10.619000
C	8.680400	-6.344100	9.101800
C	9.708400	-5.588600	8.622100
H	10.354800	-5.966100	7.834300
N	7.318700	-4.114400	11.580600
H	7.425000	-3.098700	11.829800
C	6.289000	-4.866900	12.179900
O	6.108500	-6.080100	11.911100
N	5.573600	-4.164100	13.067100
H	5.773100	-3.144200	13.230200
C	8.278500	-7.688500	8.590700
H	8.221800	-8.420500	9.407900
H	7.280600	-7.623600	8.132200
H	8.987800	-8.043600	7.838000
C	4.549400	-4.763000	13.906000
C	3.158700	-4.203700	13.657400
C	-3.315500	-6.068000	5.157700
C	-3.183500	-5.526900	6.573900
C	-1.271300	4.705000	9.694600
C	-1.688600	3.302500	10.107000
C	1.562600	-5.311100	-0.094700
O	2.551000	-5.846200	-0.668100
N	1.051500	-5.881700	1.062400
C	-0.019400	-5.330700	1.616000
N	-0.625000	-4.215300	1.130800
H	-1.493900	-3.961900	1.659100
C	-0.137800	-3.570300	0.021300
C	0.940500	-4.113700	-0.611900
H	1.342500	-3.661100	-1.514700
N	-0.550700	-5.895500	2.740600
H	0.012000	-6.675200	3.165300
C	-1.757400	-5.492000	3.349000
O	-2.474600	-4.584400	2.863800
N	-2.049200	-6.192600	4.453600
C	-0.828100	-2.303800	-0.366800
H	-1.907700	-2.466500	-0.492300
H	-0.694700	-1.553900	0.427700
H	-0.413500	-1.907300	-1.298000
H	-1.397600	-6.944100	4.791100
C	4.016100	6.010700	4.963600
O	4.306100	6.151100	3.744600
N	2.717700	5.675200	5.325600
C	2.423600	5.610900	6.616500
N	3.326300	5.847700	7.604100
H	2.906800	5.786300	8.562200
C	4.644800	6.096500	7.314200
C	5.003500	6.188200	6.002600
H	6.029000	6.412500	5.721300
N	1.152100	5.279700	6.991800
H	0.515300	4.968300	6.214800
C	0.701100	5.207900	8.325100
O	1.417700	5.570900	9.289900
N	-0.550000	4.743200	8.432600
C	5.570600	6.216700	8.479500
H	5.216300	6.979900	9.186000
H	5.610900	5.257300	9.017200
H	6.579400	6.475400	8.145400
H	-1.097600	4.476600	7.574500
H	-3.770200	-7.067100	5.219000
H	-3.982200	-5.420500	4.577600
H	-2.226900	-5.845800	7.019300
H	-4.007800	-5.915400	7.191800
H	-1.935700	2.700600	9.217500
H	-2.578200	3.359900	10.753200
H	-2.182900	5.311600	9.591900
H	-0.645800	5.151700	10.475000
H	4.547600	-5.846600	13.745800
H	4.805500	-4.568500	14.957700
H	3.210700	-3.123400	13.447800
H	2.538200	-4.363100	14.552700

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	0.34

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

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	0.44

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	0.42

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.6007	eV
Kinetic Energy	721.5065	eV
Coulomb (Steric+OrbInt) Energy	-64.4298	eV
XC Energy	-747.9833	eV
Solvation	-4.2114	eV
Dispersion Energy	-7.0552	eV
Total Bonding Energy	-805.7740	eV

Fit Test

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


Sum-of-Fragments:	0.00000811359537
Orthogonalized Fragments:	0.00555156928067
SCF:	0.00204112941146

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
-264.48635366	27.24668910	-89.97858067	-42.27286937	-75.30366503	306.75922303

Timing

Factor
Cpu	681.81
System	45.55
Elapsed	737.92

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