/single_point_half_capsules C90_ABSA

Title:	/single_point_half_capsules C90_ABSA_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/634
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 C90_ABSA_half2
C	-4.174200	-2.776100	7.364300
C	-4.517700	-2.006700	8.470100
C	-4.431500	-2.505100	9.784400
C	-3.996400	-3.823900	9.984200
C	-3.653000	-4.605300	8.863600
C	-3.718200	-4.105200	7.564600
H	-4.869400	-0.987800	8.320800
H	-3.307600	-5.624300	9.026000
C	-3.872800	-4.459100	11.360000
H	-4.149600	-5.518600	11.272900
H	-4.598500	-4.011800	12.047400
C	-0.257700	-5.422900	12.079200
C	-1.568800	-5.408500	11.611600
C	-2.473700	-4.384700	11.949700
C	-2.047100	-3.356800	12.804300
C	-0.722400	-3.380500	13.289300
C	0.177900	-4.383100	12.938000
H	-1.908600	-6.209100	10.957300
H	-0.397700	-2.582900	13.954500
C	-2.956400	-2.225800	13.263100
H	-2.689600	-1.978700	14.299800
H	-3.994600	-2.573400	13.293100
C	-1.661400	1.157500	12.075300
C	-1.852100	-0.028000	12.780700
C	-2.857700	-0.951500	12.439200
C	-3.712800	-0.649300	11.370200
C	-3.526600	0.555900	10.662000
C	-2.508000	1.451000	10.977400
H	-1.198700	-0.257300	13.620200
H	-4.187700	0.774100	9.826100
C	-4.830400	-1.572900	10.916500
H	-5.667900	-0.952800	10.568900
H	-5.210500	-2.149700	11.765700
O	0.675200	-6.381100	11.771300
C	0.307600	-7.316900	10.746300
H	1.195300	-7.933000	10.576300
H	-0.528900	-7.956100	11.065500
H	0.039000	-6.790400	9.818000
O	1.484800	-4.461300	13.349600
O	-0.678700	2.076000	12.343000
O	-2.217400	2.602700	10.287700
O	-4.229300	-2.349400	6.062700
O	-3.373500	-4.793200	6.429000
C	-4.566400	-0.969000	5.860900
H	-4.517300	-0.808100	4.780300
H	-5.581700	-0.747900	6.221900
H	-3.839400	-0.313000	6.364200
C	0.300800	1.687300	13.318800
H	1.043500	2.490200	13.328900
H	-0.147600	1.585200	14.317700
H	0.784700	0.741700	13.032500
C	8.580000	-4.626300	9.679000
O	9.666900	-4.178700	9.222300
N	7.918000	-3.933100	10.684500
C	6.823900	-4.468000	11.208300
N	6.310800	-5.659500	10.803300
H	5.500800	-5.976600	11.383100
C	6.866600	-6.351700	9.755000
C	7.997200	-5.851000	9.181600
H	8.475900	-6.358700	8.347500
N	6.160900	-3.797100	12.200200
H	6.427000	-2.782900	12.294200
C	5.032700	-4.299500	12.884400
O	4.687300	-5.500700	12.790200
N	4.419100	-3.384600	13.652100
H	4.746300	-2.386400	13.635400
C	6.140100	-7.578300	9.313400
H	5.885700	-8.219300	10.168500
H	5.198700	-7.287500	8.820700
H	6.749300	-8.147800	8.606600
C	3.390200	-3.738400	14.621400
C	1.959300	-3.414900	14.211900
C	-2.729700	-6.783200	5.239500
C	-2.934600	-6.151000	6.608300
C	-2.641300	4.259400	8.583100
C	-3.057200	2.910300	9.159400
C	1.793000	-4.501700	0.106000
O	2.893400	-4.713700	-0.473000
N	1.434500	-5.267200	1.207700
C	0.255700	-5.047700	1.773000
N	-0.629200	-4.120600	1.318100
H	-1.548100	-4.156900	1.817300
C	-0.325900	-3.313800	0.248600
C	0.884000	-3.478300	-0.356700
H	1.177600	-2.858900	-1.201100
N	-0.106000	-5.779900	2.870300
H	0.657300	-6.382500	3.275300
C	-1.379800	-5.742900	3.475200
O	-2.332900	-5.103400	2.968200
N	-1.459800	-6.475800	4.596600
C	-1.367700	-2.317400	-0.142500
H	-2.284900	-2.826800	-0.471700
H	-1.633400	-1.688900	0.718500
H	-1.007500	-1.680500	-0.955300
H	-0.600900	-6.958500	4.965200
C	3.976800	5.466400	5.950300
O	4.669700	5.661200	4.914900
N	2.620400	5.187100	5.832800
C	1.898700	5.083800	6.940500
N	2.418300	5.251000	8.185000
H	1.694300	5.210800	8.939300
C	3.765800	5.433600	8.373300
C	4.561000	5.530200	7.270500
H	5.634500	5.678200	7.363200
N	0.565400	4.786000	6.849700
H	0.245500	4.499100	5.888700
C	-0.314900	4.716300	7.952000
O	0.025400	5.109300	9.093400
N	-1.527300	4.229900	7.643700
C	4.229100	5.487700	9.791200
H	3.689200	6.265000	10.349600
H	4.026800	4.525100	10.283100
H	5.301100	5.695900	9.838700
H	-1.716700	3.898900	6.665000
H	-2.785700	-7.873800	5.369800
H	-3.544300	-6.474000	4.574200
H	-2.002400	-6.169100	7.195700
H	-3.707700	-6.721400	7.146900
H	-2.972200	2.115500	8.401100
H	-4.105900	2.976900	9.489500
H	-3.511400	4.671900	8.053400
H	-2.387300	4.937400	9.406400
H	3.463700	-4.810600	14.839900
H	3.604000	-3.182600	15.544800
H	1.908800	-2.445400	13.689600
H	1.333600	-3.365900	15.117300

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	0.22
System	0.08
Elapsed	0.35

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	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	0.30
System	0.09
Elapsed	0.46

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	0.30
System	0.08
Elapsed	0.43

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-701.9771	eV
Kinetic Energy	716.1095	eV
Coulomb (Steric+OrbInt) Energy	-61.9076	eV
XC Energy	-746.6341	eV
Solvation	-4.3206	eV
Dispersion Energy	-7.0539	eV
Total Bonding Energy	-805.7839	eV

Fit Test

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


Sum-of-Fragments:	0.00000810488168
Orthogonalized Fragments:	0.00554180156552
SCF:	0.00204170382310

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
-262.43294498	32.64273331	-116.98024114	-16.23145852	-61.14076245	278.66440349

Timing

Factor
Cpu	652.09
System	30.09
Elapsed	683.94

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