/dicopper diCu_G_XRAY

Title:	/dicopper diCu_G_XRAY_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3509
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C36H36Cu2N10O2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_G_XRAY_opt
Cu	2.824600	-0.063500	0.096200
C	1.884000	2.599400	-0.939600
H	1.125100	2.476400	-0.172400
C	1.853800	3.652700	-1.838900
H	1.056200	4.388300	-1.790700
C	2.852400	3.736200	-2.802900
H	2.847700	4.536100	-3.539200
C	3.862400	2.783400	-2.808000
H	4.667500	2.822200	-3.537200
C	3.841900	1.771300	-1.855600
C	4.979100	0.797300	-1.717700
H	5.471000	0.625200	-2.683900
H	5.725100	1.269300	-1.066400
C	4.072100	-1.450500	-2.056800
H	4.891200	-1.928000	-2.612300
H	3.449600	-0.917000	-2.787200
C	3.221700	-2.476600	-1.362500
C	3.143100	-3.798300	-1.781000
H	3.728100	-4.131500	-2.634200
C	2.317400	-4.675000	-1.088200
H	2.239000	-5.714500	-1.396700
C	1.609700	-4.208300	0.014100
H	0.970700	-4.869700	0.592000
C	1.741600	-2.876400	0.374900
H	1.219700	-2.453000	1.230300
C	5.590800	-1.004700	-0.187500
H	6.587700	-0.975000	-0.646900
H	5.354700	-2.059900	-0.005700
C	5.586200	-0.294200	1.141300
C	6.751600	-0.090700	1.870600
H	7.710800	-0.399000	1.461900
C	6.664300	0.511600	3.120600
H	7.561900	0.683300	3.710100
C	5.417300	0.897600	3.598700
H	5.304100	1.373600	4.568900
C	4.304100	0.672200	2.799900
H	3.305900	0.966900	3.120500
N	2.848600	1.669400	-0.953900
N	4.566500	-0.462100	-1.090300
N	2.521200	-2.028300	-0.305100
N	4.383200	0.089600	1.599300
N	0.008400	0.124500	0.622500
O	1.183100	0.241500	1.190600
N	-0.008400	-0.124500	-0.622500
O	-1.183100	-0.241500	-1.190600
Cu	-2.824600	0.063500	-0.096200
C	-1.884000	-2.599400	0.939600
H	-1.125100	-2.476400	0.172400
C	-1.853800	-3.652700	1.838900
H	-1.056200	-4.388300	1.790700
C	-2.852400	-3.736200	2.802900
H	-2.847700	-4.536100	3.539200
C	-3.862400	-2.783400	2.808000
H	-4.667500	-2.822200	3.537200
C	-3.841900	-1.771300	1.855600
C	-4.979100	-0.797300	1.717700
H	-5.471000	-0.625200	2.683900
H	-5.725100	-1.269300	1.066400
C	-4.072100	1.450500	2.056800
H	-4.891200	1.928000	2.612300
H	-3.449600	0.917000	2.787200
C	-3.221700	2.476600	1.362500
C	-3.143100	3.798300	1.781000
H	-3.728100	4.131500	2.634200
C	-2.317400	4.675000	1.088200
H	-2.239000	5.714500	1.396700
C	-1.609700	4.208300	-0.014100
H	-0.970700	4.869700	-0.592000
C	-1.741600	2.876400	-0.374900
H	-1.219700	2.453000	-1.230300
C	-5.590800	1.004700	0.187500
H	-6.587700	0.975000	0.646900
H	-5.354700	2.059900	0.005700
C	-5.586200	0.294200	-1.141300
C	-6.751600	0.090700	-1.870600
H	-7.710800	0.399000	-1.461900
C	-6.664300	-0.511600	-3.120600
H	-7.561900	-0.683300	-3.710100
C	-5.417300	-0.897600	-3.598700
H	-5.304100	-1.373600	-4.568900
C	-4.304100	-0.672200	-2.799900
H	-3.305900	-0.966900	-3.120500
N	-2.848600	-1.669400	0.953900
N	-4.566500	0.462100	1.090300
N	-2.521200	2.028300	0.305100
N	-4.383200	-0.089600	-1.599300

MOLECULAR INFO

Charge:	2
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
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

Timing

Factor
Cpu	1812.02
System	21.35
Elapsed	1840.37

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-485.3106	eV
Kinetic Energy	480.8809	eV
Coulomb (Steric+OrbInt) Energy	-36.4545	eV
XC Energy	-504.7112	eV
Solvation	-4.8242	eV
Dispersion Energy	-2.5481	eV
Total Bonding Energy	-552.9677	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024441
Orthogonalized Fragments:	0.00051164136243
SCF:	0.00076206247637

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	132.44910190
quad-xy	-11.69258691
quad-xz	-30.26836714
quad-yy	-47.22632358
quad-yz	-3.17273810
quad-zz	-85.22277832

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.82263

Timing

Factor
Cpu	1479.68
System	20.68
Elapsed	1507.69

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing