/single_point_half_capsules C60_ABSA

Title:	/single_point_half_capsules C60_ABSA_half1
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/667
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 C60_ABSA_half1
C	-3.343700	-1.659300	8.003500
C	-3.473700	-1.009500	9.224800
C	-3.427400	-1.704100	10.448000
C	-3.273000	-3.094300	10.430300
C	-3.206000	-3.760200	9.189500
C	-3.229400	-3.071000	7.982100
H	-3.595300	0.070800	9.240700
H	-3.109500	-4.843200	9.184500
C	-3.067900	-3.919700	11.686100
H	-3.562100	-4.892600	11.557300
H	-3.541000	-3.443400	12.550000
C	0.386400	-5.480100	11.353800
C	-0.968800	-5.199500	11.227300
C	-1.590300	-4.161300	11.947800
C	-0.815500	-3.381100	12.816400
C	0.546600	-3.701800	12.983400
C	1.156200	-4.734000	12.277300
H	-1.573700	-5.800200	10.551300
H	1.137600	-3.113500	13.682400
C	-1.348500	-2.166700	13.557900
H	-0.835600	-2.098900	14.527300
H	-2.413300	-2.288400	13.781100
C	0.464800	0.913600	12.213200
C	0.149400	-0.253900	12.904900
C	-1.115300	-0.867300	12.800500
C	-2.088700	-0.268400	11.990700
C	-1.774500	0.922400	11.308400
C	-0.519100	1.512200	11.387600
H	0.899500	-0.710000	13.548200
H	-2.544100	1.386300	10.697400
C	-3.451900	-0.879600	11.723700
H	-4.184700	-0.069200	11.606400
H	-3.787300	-1.481400	12.573100
O	1.052100	-6.458500	10.658700
C	0.319300	-7.085500	9.597500
H	1.034700	-7.746600	9.102800
H	-0.525100	-7.676800	9.981300
H	-0.049000	-6.341200	8.875800
O	2.471500	-5.105200	12.408700
O	1.666000	1.575000	12.286100
O	-0.152200	2.663300	10.731600
O	-3.327200	-1.032400	6.784200
O	-3.161200	-3.649400	6.739000
C	-3.316500	0.399600	6.823300
H	-3.181200	0.721000	5.789200
H	-4.262300	0.800200	7.218000
H	-2.476800	0.771300	7.429700
C	2.672900	0.970100	13.106000
H	3.542100	1.627300	13.026600
H	2.352300	0.903900	14.156200
H	2.937100	-0.030700	12.733700
C	9.622400	-4.328000	8.729400
O	10.611700	-3.616600	8.408300
N	8.853000	-3.971300	9.828300
C	7.860100	-4.770200	10.190200
N	7.523000	-5.901100	9.516000
H	6.740500	-6.428200	9.971800
C	8.197600	-6.272800	8.378600
C	9.257500	-5.511700	7.983700
H	9.842100	-5.780400	7.108000
N	7.124300	-4.447600	11.293800
H	7.287800	-3.483800	11.683200
C	6.100200	-5.244700	11.841900
O	5.809900	-6.370500	11.370800
N	5.526100	-4.683200	12.914500
H	5.802200	-3.719100	13.224900
C	7.670100	-7.467100	7.653400
H	7.559600	-8.324800	8.330600
H	6.676300	-7.229200	7.243100
H	8.331700	-7.743600	6.827700
C	4.482300	-5.326600	13.694200
C	3.140600	-4.619700	13.584300
C	-3.299700	-5.528100	5.259200
C	-3.216700	-5.083900	6.709900
C	-0.665800	4.644000	9.457600
C	-1.216900	3.358400	10.057100
C	1.799500	-4.489200	0.271200
O	2.818000	-4.993400	-0.274500
N	1.246300	-5.101900	1.387500
C	0.135600	-4.592400	1.900000
N	-0.453600	-3.457900	1.436300
H	-1.362900	-3.248400	1.909900
C	0.071800	-2.772300	0.368200
C	1.182500	-3.285100	-0.235800
H	1.613300	-2.800000	-1.108300
N	-0.456400	-5.226700	2.953900
H	0.118400	-5.987300	3.399400
C	-1.693100	-4.860900	3.524000
O	-2.411900	-3.960700	3.026900
N	-2.004800	-5.592500	4.602100
C	-0.598600	-1.491500	-0.004400
H	-1.690600	-1.582100	0.055500
H	-0.277200	-0.694100	0.683500
H	-0.317700	-1.192100	-1.018700
H	-1.332400	-6.316000	4.963400
C	3.745100	4.867300	3.750300
O	3.793100	4.717300	2.501700
N	2.546800	4.638400	4.412200
C	2.487500	4.846500	5.718000
N	3.557800	5.226300	6.462300
H	3.338800	5.316400	7.479500
C	4.789800	5.418600	5.879900
C	4.894500	5.267800	4.529000
H	5.843100	5.404800	4.017800
N	1.288700	4.678600	6.348500
H	0.513600	4.322900	5.729800
C	1.082600	4.784700	7.735100
O	1.994100	5.142000	8.518200
N	-0.172800	4.474000	8.099100
C	5.913900	5.753500	6.805200
H	5.669100	6.633100	7.416300
H	6.097800	4.915000	7.493700
H	6.829800	5.953800	6.242200
H	-0.894300	4.302900	7.358100
H	-3.752800	-6.530100	5.236300
H	-3.946300	-4.842600	4.700500
H	-2.323100	-5.510800	7.193800
H	-4.111600	-5.430500	7.250700
H	-1.642700	2.723600	9.263800
H	-2.010800	3.594300	10.782400
H	-1.474000	5.389800	9.446400
H	0.147600	5.027500	10.083200
H	4.381900	-6.366800	13.365900
H	4.787400	-5.321500	14.750200
H	3.291700	-3.530100	13.523800
H	2.526800	-4.842600	14.471400

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	0.33
System	0.21
Elapsed	0.67

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	0.44
System	0.21
Elapsed	0.76

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	0.45
System	0.20
Elapsed	0.76

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	0.44
System	0.18
Elapsed	0.75

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-704.0383	eV
Kinetic Energy	722.9254	eV
Coulomb (Steric+OrbInt) Energy	-65.1138	eV
XC Energy	-748.2732	eV
Solvation	-4.1161	eV
Dispersion Energy	-7.1126	eV
Total Bonding Energy	-805.7284	eV

Fit Test

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


Sum-of-Fragments:	0.00000811684625
Orthogonalized Fragments:	0.00555214356069
SCF:	0.00204039857972

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
-267.41451563	48.06381622	-79.76772333	-15.25134536	-57.48807752	282.66586099

Timing

Factor
Cpu	596.57
System	35.42
Elapsed	632.93

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