/single_point_half_capsules C76_ABAB

Title:	/single_point_half_capsules C76_ABAB_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/619
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_half1
C	-6.091800	6.028400	0.396900
C	-6.678900	6.015000	1.657000
C	-6.232700	6.850600	2.699200
C	-5.159100	7.720100	2.460600
C	-4.547500	7.711400	1.191500
C	-4.992400	6.888000	0.160700
H	-7.512100	5.341700	1.848400
H	-3.705400	8.377500	1.015300
C	-4.619900	8.687800	3.500900
H	-3.534500	8.776800	3.354500
H	-4.758900	8.277900	4.506700
C	-5.175500	12.276200	2.326500
C	-4.684100	10.982300	2.478900
C	-5.223600	10.081300	3.418300
C	-6.285900	10.508500	4.225500
C	-6.768200	11.823100	4.084500
C	-6.242000	12.710200	3.151600
H	-3.854500	10.652700	1.856300
H	-7.584700	12.144700	4.726000
C	-7.007900	9.607700	5.210300
H	-7.339500	10.215600	6.063300
H	-6.331000	8.849500	5.615400
C	-10.554100	9.235500	3.868100
C	-9.404700	9.721500	4.481900
C	-8.224800	8.957300	4.575500
C	-8.209900	7.664800	4.037900
C	-9.379300	7.165100	3.433800
C	-10.542500	7.922700	3.331700
H	-9.412700	10.723900	4.904700
H	-9.361900	6.157200	3.026500
C	-6.975100	6.781000	4.022500
H	-7.288200	5.741000	4.188900
H	-6.307100	7.037300	4.850400
O	-4.694600	13.201000	1.432800
C	-3.677100	12.744900	0.533600
H	-3.452000	13.603100	-0.105400
H	-2.767900	12.440700	1.072900
H	-4.039800	11.908500	-0.082500
O	-6.671100	14.002300	2.969500
O	-11.729800	9.930800	3.740000
O	-11.711300	7.488500	2.756800
O	-6.499100	5.266500	-0.669400
O	-4.450000	6.837400	-1.100000
C	-7.707400	4.514600	-0.489200
H	-7.876900	4.007500	-1.442400
H	-7.603400	3.764500	0.308000
H	-8.556300	5.178400	-0.268100
C	-11.719600	11.290100	4.200000
H	-12.716600	11.679300	3.977800
H	-11.533600	11.346500	5.282400
H	-10.966600	11.885300	3.662100
C	-10.502500	18.390200	-2.658800
O	-11.531400	18.703800	-3.320000
N	-10.636300	17.879900	-1.375300
C	-9.533400	17.592600	-0.697000
N	-8.280900	17.758900	-1.197600
H	-7.531800	17.544400	-0.495900
C	-8.081800	18.222900	-2.474000
C	-9.178900	18.553200	-3.211300
H	-9.079300	18.945900	-4.219300
N	-9.639500	17.091500	0.570500
H	-10.604500	16.793400	0.864500
C	-8.543800	16.796900	1.409500
O	-7.371100	17.130500	1.110500
N	-8.896300	16.172200	2.540700
H	-9.896100	15.893500	2.713500
C	-6.666500	18.286300	-2.945100
H	-6.044000	18.863100	-2.247600
H	-6.249700	17.269900	-2.997700
H	-6.607900	18.740600	-3.938200
C	-7.959000	15.926200	3.625400
C	-7.687300	14.453300	3.881600
C	-2.648000	7.163800	-2.653200
C	-3.192900	7.513500	-1.275200
C	-13.139600	5.755100	1.900100
C	-11.738400	6.101600	2.375800
C	-5.579800	9.431200	-8.849800
O	-5.621400	10.369400	-9.694300
N	-4.792900	9.564500	-7.714700
C	-4.753400	8.556700	-6.853700
N	-5.453600	7.403500	-7.019400
H	-5.264700	6.700700	-6.265500
C	-6.282100	7.225800	-8.100400
C	-6.344100	8.220200	-9.030300
H	-6.979200	8.128000	-9.907500
N	-3.985400	8.673600	-5.729900
H	-3.623000	9.639100	-5.525500
C	-3.818400	7.662800	-4.760200
O	-4.281000	6.507500	-4.921600
N	-3.099000	8.063500	-3.703300
C	-7.083900	5.967300	-8.122500
H	-6.446300	5.087300	-7.963600
H	-7.823600	5.997300	-7.307600
H	-7.616400	5.861700	-9.071800
H	-2.763900	9.055800	-3.628000
C	-16.287200	8.522300	-3.965600
O	-16.499300	8.369100	-5.201000
N	-15.450400	7.640500	-3.296500
C	-15.267200	7.814400	-1.994700
N	-15.851600	8.813900	-1.283200
H	-15.650300	8.753200	-0.256500
C	-16.653900	9.744900	-1.894600
C	-16.894200	9.604100	-3.228200
H	-17.529800	10.306200	-3.760300
N	-14.442200	6.961500	-1.317700
H	-13.881500	6.294900	-1.908100
C	-14.263100	6.959100	0.081100
O	-14.917500	7.719800	0.834700
N	-13.369000	6.052000	0.495400
C	-17.138700	10.869000	-1.040400
H	-17.576000	10.498800	-0.104200
H	-16.283600	11.513000	-0.782700
H	-17.880400	11.471400	-1.572500
H	-12.838800	5.462600	-0.195700
H	-1.550400	7.213900	-2.607200
H	-2.936800	6.139900	-2.914100
H	-3.325000	8.603200	-1.179900
H	-2.486400	7.173100	-0.502100
H	-11.004600	5.911600	1.575900
H	-11.482900	5.478300	3.246800
H	-13.290000	4.676300	2.051400
H	-13.878500	6.294900	2.502300
H	-7.018500	16.442500	3.405200
H	-8.381400	16.353000	4.546200
H	-8.607400	13.862000	3.744900
H	-7.335300	14.326200	4.917300

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	0.43

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	0.08
Elapsed	0.42

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	8.02

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	0.64

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.5216	eV
Kinetic Energy	721.1206	eV
Coulomb (Steric+OrbInt) Energy	-64.1604	eV
XC Energy	-747.8810	eV
Solvation	-4.2100	eV
Dispersion Energy	-7.0742	eV
Total Bonding Energy	-805.7265	eV

Fit Test

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


Sum-of-Fragments:	0.00000811319770
Orthogonalized Fragments:	0.00555277948220
SCF:	0.00204112035635

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
-39.24027614	332.95493535	-406.74367318	-27.41876816	454.69083808	66.65904430

Timing

Factor
Cpu	624.25
System	26.65
Elapsed	653.34

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