/dicopper diCu_Ealt_sym

Title:	/dicopper diCu_Ealt_sym_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3520
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_Ealt_sym_uv
N	0.476600	-0.450100	0.329600
O	0.209900	-1.684000	0.380700
Cu	2.387400	0.119200	0.120100
C	1.174000	1.549200	-2.331800
H	0.241200	1.126300	-1.977000
C	1.194500	2.399100	-3.425400
H	0.269100	2.632700	-3.944700
C	2.408900	2.947500	-3.820400
H	2.462300	3.634800	-4.661300
C	3.555800	2.602600	-3.119200
H	4.526300	3.006000	-3.396500
C	3.458600	1.719900	-2.049300
C	4.689100	1.223000	-1.344300
H	5.496100	1.966500	-1.392900
H	5.041800	0.340800	-1.893100
C	4.431300	1.934400	0.980300
H	5.455400	2.242800	1.232800
H	3.946600	2.788800	0.490400
C	3.651900	1.591900	2.219000
C	3.961000	2.113200	3.468700
H	4.812300	2.779400	3.580500
C	3.173400	1.764000	4.558800
H	3.394900	2.163200	5.545500
C	2.113800	0.882800	4.372500
H	1.486100	0.567100	5.201300
C	1.873700	0.396400	3.097800
H	1.075800	-0.314100	2.898200
C	5.251500	-0.315000	0.457800
H	6.310300	-0.146200	0.218800
H	5.177600	-0.399500	1.548900
C	4.758900	-1.602200	-0.147800
C	5.625100	-2.627300	-0.507900
H	6.698200	-2.496600	-0.392900
C	5.095700	-3.807600	-1.016500
H	5.753000	-4.623300	-1.308700
C	3.717400	-3.923700	-1.152600
H	3.260700	-4.827000	-1.547900
C	2.920500	-2.850800	-0.777300
H	1.835200	-2.884600	-0.853100
N	2.278000	1.212000	-1.648000
N	4.413900	0.813000	0.034100
N	2.614200	0.754200	2.041800
N	3.426000	-1.713700	-0.286400
N	-0.476600	0.450100	0.329600
O	-0.209900	1.684000	0.380700
Cu	-2.387400	-0.119200	0.120100
C	-1.174000	-1.549200	-2.331800
H	-0.241200	-1.126300	-1.977000
C	-1.194500	-2.399100	-3.425400
H	-0.269100	-2.632700	-3.944700
C	-2.408900	-2.947500	-3.820400
H	-2.462300	-3.634800	-4.661300
C	-3.555800	-2.602600	-3.119200
H	-4.526300	-3.006000	-3.396500
C	-3.458600	-1.719900	-2.049300
C	-4.689100	-1.223000	-1.344300
H	-5.496100	-1.966500	-1.392900
H	-5.041800	-0.340800	-1.893100
C	-4.431300	-1.934400	0.980300
H	-5.455400	-2.242800	1.232800
H	-3.946600	-2.788800	0.490400
C	-3.651900	-1.591900	2.219000
C	-3.961000	-2.113200	3.468700
H	-4.812300	-2.779400	3.580500
C	-3.173400	-1.764000	4.558800
H	-3.394900	-2.163200	5.545500
C	-2.113800	-0.882800	4.372500
H	-1.486100	-0.567100	5.201300
C	-1.873700	-0.396400	3.097800
H	-1.075800	0.314100	2.898200
C	-5.251500	0.315000	0.457800
H	-6.310300	0.146200	0.218800
H	-5.177600	0.399500	1.548900
C	-4.758900	1.602200	-0.147800
C	-5.625100	2.627300	-0.507900
H	-6.698200	2.496600	-0.392900
C	-5.095700	3.807600	-1.016500
H	-5.753000	4.623300	-1.308700
C	-3.717400	3.923700	-1.152600
H	-3.260700	4.827000	-1.547900
C	-2.920500	2.850800	-0.777300
H	-1.835200	2.884600	-0.853100
N	-2.278000	-1.212000	-1.648000
N	-4.413900	-0.813000	0.034100
N	-2.614200	-0.754200	2.041800
N	-3.426000	1.713700	-0.286400

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	-487.4258	eV
Kinetic Energy	481.3330	eV
Coulomb (Steric+OrbInt) Energy	-34.1398	eV
XC Energy	-505.5085	eV
Solvation	-4.8274	eV
Dispersion Energy	-2.6077	eV
Total Bonding Energy	-553.1762	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024451
Orthogonalized Fragments:	0.00051101326086
SCF:	0.00076508394333

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	111.94345403
quad-xy	23.96291331
quad-xz	-0.00036466
quad-yy	-74.53073741
quad-yz	0.00027657
quad-zz	-37.41271662

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.43204

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	122062.67
System	313.03
Elapsed	122572.65

Report data

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GENERAL INFO