/single_point_half_capsules C70_ABSA

Title:	/single_point_half_capsules C70_ABSA_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/680
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 C70_ABSA_half1
C	-3.420200	-1.643000	8.178200
C	-3.649000	-1.055400	9.414100
C	-3.595200	-1.788000	10.613300
C	-3.339000	-3.161900	10.553300
C	-3.194200	-3.775700	9.291500
C	-3.223600	-3.042700	8.109000
H	-3.849100	0.011900	9.458900
H	-3.016000	-4.847900	9.249000
C	-3.102000	-4.008600	11.789600
H	-3.539000	-5.004100	11.629700
H	-3.612700	-3.579900	12.657100
C	0.424100	-5.420300	11.538100
C	-0.937600	-5.190700	11.372500
C	-1.618400	-4.177900	12.074200
C	-0.896700	-3.364900	12.961500
C	0.473600	-3.621300	13.153700
C	1.143400	-4.628400	12.465200
H	-1.503000	-5.820200	10.688800
H	1.023100	-3.006300	13.863200
C	-1.496000	-2.182200	13.703600
H	-0.986500	-2.088400	14.672700
H	-2.552700	-2.361300	13.926700
C	0.172000	0.945000	12.273600
C	-0.085900	-0.217200	12.998100
C	-1.332300	-0.873600	12.944800
C	-2.351600	-0.314100	12.166300
C	-2.099600	0.878000	11.461300
C	-0.855300	1.495900	11.467100
H	0.702300	-0.641300	13.617200
H	-2.905000	1.306400	10.872500
C	-3.681900	-0.998300	11.909100
H	-4.464100	-0.233200	11.808900
H	-3.972700	-1.637200	12.747300
O	1.142000	-6.392800	10.889200
C	0.444700	-7.121600	9.870300
H	1.178600	-7.821600	9.462700
H	-0.403900	-7.684700	10.284700
H	0.093300	-6.450200	9.073000
O	2.468500	-4.940400	12.631900
O	1.359900	1.632900	12.286000
O	-0.542700	2.623700	10.743100
O	-3.376000	-0.952900	6.994200
O	-3.080700	-3.562200	6.847200
C	-3.203300	0.465300	7.124400
H	-2.901500	0.816500	6.138200
H	-4.135200	0.963400	7.428800
H	-2.407400	0.690800	7.849300
C	2.446000	1.009300	12.983900
H	3.314600	1.646600	12.799200
H	2.249600	0.952000	14.064600
H	2.643000	0.000800	12.592400
C	9.636200	-4.405900	9.020800
O	10.625700	-3.713800	8.660600
N	8.831700	-3.962100	10.061300
C	7.834500	-4.736300	10.463300
N	7.529700	-5.928900	9.886800
H	6.748700	-6.428500	10.374400
C	8.253000	-6.401700	8.819800
C	9.312200	-5.662500	8.384900
H	9.932100	-6.013100	7.564300
N	7.061600	-4.326200	11.509600
H	7.211900	-3.335500	11.830600
C	6.061200	-5.101900	12.126200
O	5.805800	-6.273600	11.757700
N	5.470300	-4.466100	13.146300
H	5.701200	-3.463800	13.360700
C	7.780300	-7.679200	8.210100
H	7.658000	-8.461200	8.971700
H	6.799000	-7.516300	7.740100
H	8.480200	-8.026400	7.444800
C	4.445000	-5.071000	13.977700
C	3.089300	-4.406500	13.814000
C	-3.243500	-5.346700	5.265100
C	-3.132700	-4.992400	6.739900
C	-1.161100	4.427600	9.252400
C	-1.629100	3.176400	9.975800
C	1.611600	-4.699900	0.011100
O	2.519000	-5.320900	-0.607700
N	1.116400	-5.219600	1.197400
C	0.119800	-4.586300	1.798400
N	-0.407100	-3.417200	1.345700
H	-1.244400	-3.112600	1.894600
C	0.075100	-2.819400	0.206500
C	1.063600	-3.458000	-0.482600
H	1.454500	-3.044200	-1.408400
N	-0.415000	-5.124000	2.933300
H	0.086000	-5.964400	3.318200
C	-1.608200	-4.690300	3.545600
O	-2.261600	-3.712500	3.108000
N	-1.958600	-5.449700	4.593600
C	-0.489900	-1.482400	-0.142400
H	-1.579900	-1.467000	-0.020000
H	-0.053400	-0.718600	0.519800
H	-0.241200	-1.217100	-1.174000
H	-1.343900	-6.241400	4.904300
C	3.508700	5.319100	3.865800
O	3.594600	5.369600	2.610500
N	2.342500	4.833800	4.439100
C	2.208500	4.887100	5.754500
N	3.189300	5.324300	6.585000
H	2.899300	5.336000	7.589100
C	4.403600	5.739100	6.088100
C	4.576200	5.752900	4.735900
H	5.511300	6.076200	4.286800
N	1.022600	4.490500	6.306700
H	0.318500	4.129600	5.612100
C	0.695800	4.598700	7.668700
O	1.502100	5.062500	8.508800
N	-0.549300	4.175000	7.954200
C	5.436900	6.114600	7.099400
H	5.037200	6.842100	7.818800
H	5.747100	5.223700	7.665900
H	6.316300	6.545700	6.612400
H	-1.187900	3.917700	7.167000
H	-3.753100	-6.317700	5.183800
H	-3.850400	-4.592100	4.753700
H	-2.230600	-5.446000	7.181400
H	-4.017400	-5.369600	7.276500
H	-1.993200	2.430400	9.251900
H	-2.455800	3.439900	10.653300
H	-2.039000	5.072300	9.100900
H	-0.441800	4.969500	9.876100
H	4.370500	-6.136000	13.733300
H	4.747500	-4.974100	15.030200
H	3.210000	-3.315000	13.728000
H	2.459600	-4.626800	14.690100

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	0.13
System	0.07
Elapsed	0.28

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	0.17
System	0.07
Elapsed	0.30

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	0.17
System	0.08
Elapsed	0.32

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	0.17
System	0.08
Elapsed	0.31

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-704.3568	eV
Kinetic Energy	724.1983	eV
Coulomb (Steric+OrbInt) Energy	-65.6231	eV
XC Energy	-748.6143	eV
Solvation	-4.1279	eV
Dispersion Energy	-7.1505	eV
Total Bonding Energy	-805.6744	eV

Fit Test

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


Sum-of-Fragments:	0.00000811831605
Orthogonalized Fragments:	0.00555020515594
SCF:	0.00204111015835

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
-254.26659109	45.03073435	-80.35215870	-30.33074407	-68.36736968	284.59733516

Timing

Factor
Cpu	883.10
System	41.15
Elapsed	929.58

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