/etoh4_dicopper etoh4_diCu_Ealt-sym

Title:	/etoh4_dicopper etoh4_diCu_Ealt-sym_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3502
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C44H60Cu2N10O6
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]

122
/etoh4_dicopper etoh4_diCu_Ealt-sym_uv
Cu	-2.438800	-0.361800	-0.095900
C	-2.354300	2.210500	1.394400
H	-1.936900	2.591100	0.463000
C	-2.629300	3.049400	2.461500
H	-2.391500	4.107200	2.392300
C	-3.228300	2.511500	3.594600
H	-3.467900	3.142700	4.446600
C	-3.538600	1.158700	3.617400
H	-4.028100	0.709400	4.477300
C	-3.217500	0.368900	2.521200
C	-3.453300	-1.116800	2.507100
H	-2.537100	-1.591500	2.878300
H	-4.259000	-1.380600	3.205100
C	-3.190100	-2.975000	0.906400
H	-3.902100	-3.758700	1.197600
H	-2.286400	-3.123100	1.508000
C	-2.786100	-3.138500	-0.532500
C	-2.804700	-4.368300	-1.178100
H	-3.172800	-5.244300	-0.650500
C	-2.351900	-4.456800	-2.487400
H	-2.354900	-5.412900	-3.004600
C	-1.907800	-3.306200	-3.131000
H	-1.559000	-3.327600	-4.159300
C	-1.927100	-2.109500	-2.434400
H	-1.600900	-1.175800	-2.887900
C	-5.100300	-1.471900	0.710100
H	-5.795100	-1.593500	1.551200
H	-5.319700	-2.283100	0.005500
C	-5.386000	-0.177500	-0.012800
C	-6.652500	0.395200	0.028000
H	-7.433200	-0.054800	0.636500
C	-6.894600	1.545700	-0.711900
H	-7.875600	2.014800	-0.690300
C	-5.862400	2.092800	-1.465600
H	-6.006100	2.996900	-2.051000
C	-4.622100	1.470400	-1.442500
H	-3.770300	1.886500	-1.980000
N	-2.623200	0.899000	1.436100
N	-3.708200	-1.626600	1.155700
N	-2.344600	-2.033200	-1.163800
N	-4.391500	0.356000	-0.735900
N	-0.511100	0.119700	-0.511100
O	-0.133600	0.715900	-1.572400
N	0.361900	-0.261700	0.363300
O	-0.084400	-0.898900	1.389300
Cu	2.332700	0.065100	0.202900
C	1.933300	-1.761400	-2.240700
H	0.881100	-1.571500	-2.059200
C	2.346500	-2.566800	-3.287800
H	1.610100	-3.026000	-3.941700
C	3.709800	-2.758600	-3.478800
H	4.074100	-3.378800	-4.293700
C	4.603800	-2.133300	-2.619100
H	5.676900	-2.248900	-2.744900
C	4.111100	-1.351600	-1.581600
C	5.019500	-0.711700	-0.570200
H	5.999900	-0.484300	-1.008600
H	5.190300	-1.436800	0.234700
C	4.500100	1.663000	-0.841500
H	5.487800	2.137600	-0.770700
H	4.381300	1.327700	-1.879000
C	3.405300	2.644200	-0.533200
C	3.526000	3.999300	-0.812200
H	4.459400	4.387700	-1.210900
C	2.441500	4.835400	-0.578800
H	2.510400	5.897800	-0.798500
C	1.272900	4.294000	-0.055700
H	0.398500	4.907600	0.142400
C	1.236000	2.936500	0.211800
H	0.351600	2.468100	0.630600
C	4.890300	0.754900	1.382100
H	5.987600	0.766900	1.420800
H	4.548000	1.759000	1.662800
C	4.326900	-0.236300	2.358000
C	5.020600	-0.605200	3.503300
H	6.008300	-0.193300	3.693000
C	4.435000	-1.505100	4.384600
H	4.957100	-1.808600	5.288800
C	3.180400	-2.017600	4.081000
H	2.686700	-2.734100	4.731500
C	2.553500	-1.600300	2.916000
H	1.572000	-1.972400	2.642300
N	2.789800	-1.172200	-1.396300
N	4.405200	0.482900	0.023900
N	2.272700	2.124200	-0.025700
N	3.104000	-0.719700	2.070400
O	0.898400	0.963500	-4.159300
H	0.482900	0.715400	-3.319300
C	2.000900	1.813900	-3.837200
H	2.102400	1.874000	-2.747100
H	1.788000	2.833000	-4.196200
H	3.170000	1.225700	-5.552900
O	0.100600	-3.671700	1.194400
H	0.059000	-2.694000	1.206600
C	0.797500	-4.066800	0.017200
H	1.822000	-3.658700	0.021400
H	0.291500	-3.669400	-0.877000
H	-0.177600	-5.984500	-0.088500
C	0.837600	-5.572700	-0.054900
H	1.368700	-5.895200	-0.957100
H	1.353700	-5.991000	0.816500
C	3.277900	1.301000	-4.465100
H	4.110600	1.984500	-4.259200
H	3.534700	0.307400	-4.081300
O	-1.589400	3.030700	-1.888500
C	-1.755800	5.223600	-2.811500
H	-1.351800	5.915000	-3.558800
H	-2.824200	5.083500	-3.013500
H	-1.053500	2.212600	-1.869600
C	-1.025900	3.903800	-2.863100
H	-1.106500	3.459000	-3.868700
H	0.046900	4.059500	-2.663500
H	-1.651100	5.684400	-1.822200
O	0.055700	0.688200	3.717700
H	1.283200	2.105300	5.615400
H	-0.008400	0.164800	2.896500
C	0.991300	1.740300	3.508100
H	0.452200	2.681600	3.305200
H	1.609900	1.525600	2.625900
H	2.472500	0.999900	4.892300
C	1.881400	1.906100	4.718800
H	2.569100	2.747700	4.575200

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-603.6043	eV
Kinetic Energy	651.2353	eV
Coulomb (Steric+OrbInt) Energy	-103.4057	eV
XC Energy	-679.1813	eV
Solvation	-5.0571	eV
Dispersion Energy	-4.3119	eV
Total Bonding Energy	-744.3250	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026742
Orthogonalized Fragments:	0.00062523220327
SCF:	0.00093627395138

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	118.98101217
quad-xy	22.28778213
quad-xz	-15.96083634
quad-yy	-30.50285508
quad-yz	25.57930866
quad-zz	-88.47815709

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.63124

Final Excitation Energies

Symmetry A

Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)

cm-1

Bandwidth

min X

max X

Timing

Factor
Cpu	158225.90
System	515.90
Elapsed	158664.80

Report data

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GENERAL INFO