/single_point_half_capsules C78_SBSB

Title:	/single_point_half_capsules C78_SBSB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/655
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_SBSB_half2
C	-1.824300	-0.038400	-8.650100
H	-2.891000	-0.060100	-8.912700
H	-1.276200	0.003000	-9.596500
C	0.862200	-1.502100	-8.914200
H	1.383000	-2.377200	-9.326300
H	0.469600	-0.945300	-9.770400
C	0.792400	1.569800	-8.810000
H	1.275800	2.490600	-9.164800
H	0.437600	1.046000	-9.703100
C	-4.261500	-2.630400	-5.044900
H	-4.776800	-3.098900	-4.202900
H	-4.932600	-2.590800	-5.915200
H	-3.962200	-1.610000	-4.763000
C	0.174400	5.239400	-5.361200
H	0.090700	6.042700	-4.625800
H	0.433400	5.666700	-6.340300
H	0.959100	4.535300	-5.045300
C	4.564300	-2.744400	-5.697600
H	5.312100	-3.061700	-4.966900
H	4.766300	-3.229500	-6.663600
H	3.563000	-3.031400	-5.341400
C	0.411300	-6.679500	-4.860300
C	0.488000	-5.343300	-5.575900
H	0.846400	-5.528700	-6.599800
H	1.180300	-4.653100	-5.068200
H	-0.253600	-7.347900	-5.424300
H	1.416100	-7.118300	-4.848700
C	-5.550700	3.250500	-4.306200
C	-4.531200	2.426900	-5.070100
H	-4.971200	2.155700	-6.041500
H	-4.261800	1.508700	-4.523300
H	-5.782200	4.155200	-4.884700
H	-6.466400	2.655600	-4.209500
C	5.838000	3.201800	-4.845200
C	4.588500	2.741700	-5.573100
H	4.559300	3.238100	-6.555500
H	3.677500	2.997600	-5.008900
H	6.717600	2.938700	-5.448300
H	5.795900	4.293000	-4.748100
C	-1.205300	3.500900	-6.207100
C	-0.221000	3.090000	-7.100300
C	-0.373500	1.953500	-7.916200
C	-1.560300	1.213900	-7.831300
C	-2.557800	1.630100	-6.929100
C	-2.408300	2.755800	-6.123300
H	0.699800	3.664200	-7.177300
H	-3.476600	1.051800	-6.871500
C	-2.219400	-2.942500	-6.215800
C	-2.448400	-1.813700	-6.997500
C	-1.490000	-1.313900	-7.897800
C	-0.268800	-1.986700	-8.024200
C	-0.043500	-3.139700	-7.249100
C	-0.988600	-3.632400	-6.353800
H	-3.398000	-1.290700	-6.907900
H	0.906700	-3.656300	-7.358000
C	3.742400	-0.693900	-6.565900
C	2.829300	-1.354200	-7.380300
C	1.862300	-0.666100	-8.136000
C	1.827600	0.732300	-8.078600
C	2.766500	1.403800	-7.270900
C	3.719700	0.722700	-6.519400
H	2.853000	-2.440300	-7.432800
H	2.735200	2.490200	-7.233200
O	-3.112900	-3.448400	-5.304100
O	-0.829100	-4.764500	-5.591600
O	4.684600	-1.319200	-5.788100
O	4.671000	1.315300	-5.727900
O	-1.106100	4.598100	-5.387700
O	-3.355400	3.233800	-5.252600
C	0.493100	-7.123500	2.332800
O	-0.216700	-7.280600	3.361300
N	-0.118600	-7.010200	1.091400
C	0.646000	-6.896200	0.015600
N	2.003300	-6.841000	0.063400
H	2.442600	-6.773600	-0.884100
C	2.670400	-6.889600	1.264500
C	1.934900	-7.053000	2.400200
H	2.412500	-7.116400	3.373700
N	0.047200	-6.828500	-1.211200
H	-1.003500	-6.746600	-1.186100
C	0.729700	-6.728200	-2.437000
O	1.983500	-6.772500	-2.507100
N	-0.085700	-6.606200	-3.495800
H	-1.126100	-6.611400	-3.365700
C	4.152700	-6.714900	1.208600
H	4.386700	-5.684000	0.900400
H	4.604200	-7.396000	0.474700
H	4.601300	-6.895500	2.189600
C	-5.451200	3.487800	2.890200
O	-5.143400	4.181500	3.895600
N	-5.120100	3.942600	1.620900
C	-5.505300	3.229200	0.573000
N	-6.173500	2.050900	0.673900
H	-6.420400	1.641400	-0.257700
C	-6.474400	1.511300	1.902100
C	-6.140500	2.224400	3.014600
H	-6.373600	1.857100	4.010300
N	-5.220700	3.696700	-0.680000
H	-4.566500	4.522400	-0.705100
C	-5.586900	3.056500	-1.877200
O	-6.307800	2.026900	-1.888700
N	-5.122200	3.664100	-2.979600
H	-4.534000	4.528800	-2.902400
C	-7.120900	0.165200	1.893800
H	-6.427700	-0.573600	1.464200
H	-8.028500	0.168900	1.275300
H	-7.381900	-0.146000	2.909000
C	6.354500	3.050900	2.335100
O	6.872100	2.453400	3.315600
N	6.483300	2.511400	1.061900
C	5.997900	3.190500	0.033300
N	5.330600	4.367800	0.161600
H	5.058800	4.784300	-0.759300
C	5.109700	4.924100	1.399500
C	5.626700	4.289600	2.489600
H	5.497900	4.696000	3.489100
N	6.170600	2.688600	-1.226600
H	6.565400	1.712100	-1.262800
C	5.772900	3.335000	-2.410300
O	5.268300	4.486000	-2.403300
N	6.012300	2.622300	-3.522300
H	6.443900	1.668900	-3.458000
C	4.281700	6.166600	1.429800
H	3.254100	5.928500	1.113200
H	4.679100	6.923000	0.739300
H	4.248500	6.585600	2.439800

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	0.39

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	0.43

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	0.29
System	0.08
Elapsed	0.48

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	0.10
Elapsed	0.45

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.8041	eV
Kinetic Energy	721.3444	eV
Coulomb (Steric+OrbInt) Energy	-64.4865	eV
XC Energy	-748.2048	eV
Solvation	-3.7484	eV
Dispersion Energy	-7.1012	eV
Total Bonding Energy	-806.0006	eV

Fit Test

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


Sum-of-Fragments:	0.00000814094794
Orthogonalized Fragments:	0.00554183842472
SCF:	0.00202805414660

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
4.13537558	1.68721217	-16.12979218	0.12036390	5.24496422	-4.25573948

Timing

Factor
Cpu	751.65
System	29.17
Elapsed	782.61

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