/single_point_half_capsules C76_SBSB

Title:	/single_point_half_capsules C76_SBSB_half2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/645
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_SBSB_half2
C	-1.847100	-0.107100	-8.690900
H	-2.896900	-0.146100	-9.013100
H	-1.244900	-0.089700	-9.604000
C	0.850500	-1.575500	-8.757400
H	1.388300	-2.466200	-9.109800
H	0.495300	-1.054800	-9.652000
C	0.755100	1.510400	-8.749700
H	1.246100	2.428500	-9.100800
H	0.439400	0.968500	-9.646500
C	-4.423600	-2.460400	-5.050000
H	-4.987900	-2.876400	-4.213000
H	-5.057500	-2.443500	-5.948200
H	-4.106600	-1.436600	-4.799900
C	0.030400	5.077800	-5.203200
H	-0.055600	5.796400	-4.383700
H	0.312100	5.603300	-6.127400
H	0.799300	4.330400	-4.954600
C	4.542600	-2.685400	-5.484400
H	5.257000	-2.975500	-4.710800
H	4.830000	-3.133900	-6.446000
H	3.538400	-3.034000	-5.200500
C	0.023400	-6.736700	-4.710800
C	0.227100	-5.382800	-5.368400
H	0.592900	-5.556000	-6.391400
H	0.963800	-4.773100	-4.820900
H	-0.692000	-7.316100	-5.309500
H	0.984800	-7.263500	-4.712400
C	-5.726900	3.004300	-4.377500
C	-4.663700	2.238700	-5.143800
H	-5.085400	1.971400	-6.124200
H	-4.366200	1.319800	-4.613800
H	-6.007600	3.895800	-4.953700
H	-6.609100	2.359000	-4.285900
C	5.548400	3.360400	-4.631900
C	4.335900	2.809000	-5.357700
H	4.252400	3.331800	-6.322300
H	3.410700	2.966500	-4.781100
H	6.437900	3.210600	-5.259500
H	5.402900	4.437100	-4.486200
C	-1.340300	3.404000	-6.190900
C	-0.326700	3.019500	-7.063500
C	-0.446600	1.897300	-7.906100
C	-1.634800	1.159000	-7.880800
C	-2.668600	1.560700	-7.013400
C	-2.545000	2.658300	-6.168300
H	0.595600	3.595900	-7.092100
H	-3.586500	0.979200	-7.000800
C	-2.354900	-2.875800	-6.131200
C	-2.544500	-1.792700	-6.982700
C	-1.547600	-1.348500	-7.869700
C	-0.321500	-2.023000	-7.900100
C	-0.139200	-3.141600	-7.062100
C	-1.131800	-3.590800	-6.195600
H	-3.494000	-1.263500	-6.962600
H	0.812600	-3.665800	-7.100500
C	3.662300	-0.660200	-6.359600
C	2.777300	-1.355400	-7.178700
C	1.818900	-0.704100	-7.976900
C	1.767900	0.695800	-7.962500
C	2.673800	1.399400	-7.147400
C	3.614700	0.756500	-6.348800
H	2.817400	-2.442000	-7.201900
H	2.628500	2.485500	-7.145800
O	-3.286100	-3.316600	-5.222600
O	-1.035800	-4.698100	-5.388600
O	4.590600	-1.253400	-5.540300
O	4.536400	1.397700	-5.555500
O	-1.259900	4.463100	-5.319200
O	-3.515200	3.090500	-5.295900
C	0.101700	-7.209300	2.483600
O	-0.606300	-7.324800	3.519000
N	-0.514500	-7.094700	1.244700
C	0.245800	-7.042100	0.160900
N	1.604100	-7.060300	0.198700
H	2.038500	-7.029000	-0.753400
C	2.278300	-7.095300	1.396600
C	1.545500	-7.186200	2.542100
H	2.026600	-7.235900	3.515300
N	-0.357700	-6.962300	-1.064100
H	-1.392200	-6.765000	-1.026200
C	0.326000	-6.875900	-2.291000
O	1.574600	-6.999300	-2.367600
N	-0.479000	-6.684000	-3.347200
H	-1.514300	-6.592200	-3.212800
C	3.765900	-6.988700	1.323200
H	4.043600	-5.990100	0.951200
H	4.181000	-7.731700	0.628700
H	4.213600	-7.131900	2.311000
C	-5.576800	3.233300	2.813700
O	-5.371400	3.975700	3.810400
N	-5.281200	3.702500	1.541500
C	-5.552700	2.929300	0.500900
N	-6.052400	1.670100	0.613100
H	-6.252200	1.226900	-0.313100
C	-6.321700	1.124800	1.846700
C	-6.115200	1.899500	2.948800
H	-6.332200	1.529600	3.946400
N	-5.321300	3.414500	-0.755100
H	-4.792000	4.325100	-0.783100
C	-5.656200	2.754800	-1.950300
O	-6.236900	1.640100	-1.958100
N	-5.326000	3.445200	-3.052200
H	-4.823900	4.361700	-2.973400
C	-6.778200	-0.297500	1.857700
H	-5.946200	-0.950100	1.550300
H	-7.607300	-0.452700	1.154500
H	-7.099700	-0.594800	2.859900
C	6.541400	2.955300	2.482200
O	7.080100	2.282900	3.401400
N	6.529300	2.452200	1.189400
C	5.997600	3.187300	0.224100
N	5.422300	4.399400	0.438800
H	5.078600	4.849900	-0.440000
C	5.355600	4.935600	1.703400
C	5.929400	4.241200	2.726700
H	5.923800	4.629200	3.741900
N	6.022400	2.706500	-1.053600
H	6.428700	1.736900	-1.159700
C	5.601400	3.415900	-2.191700
O	5.106800	4.567700	-2.114800
N	5.794600	2.744800	-3.338800
H	6.297100	1.824900	-3.336400
C	4.616800	6.226500	1.837500
H	3.550400	6.066000	1.615300
H	4.996800	6.973400	1.127200
H	4.707700	6.620400	2.853800

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	0.36

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	0.28
System	0.09
Elapsed	0.45

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	0.44

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-703.7397	eV
Kinetic Energy	721.1174	eV
Coulomb (Steric+OrbInt) Energy	-64.3222	eV
XC Energy	-748.1654	eV
Solvation	-3.7556	eV
Dispersion Energy	-7.1192	eV
Total Bonding Energy	-805.9847	eV

Fit Test

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


Sum-of-Fragments:	0.00000814226614
Orthogonalized Fragments:	0.00554041558285
SCF:	0.00202737759892

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
-7.57767799	8.23639714	-3.00067398	9.77906245	13.66325060	-2.20138447

Timing

Factor
Cpu	668.46
System	27.55
Elapsed	697.14

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