/dicopper diCu_Falt-cis

Title:	/dicopper diCu_Falt-cis_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3513
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_Falt-cis_uv
Cu	-0.486800	0.788300	2.651600
C	1.900800	1.865900	4.178500
H	2.322400	1.962100	3.180200
C	2.612200	2.218600	5.314700
H	3.619200	2.615100	5.221200
C	2.012100	2.045900	6.557300
H	2.544100	2.303200	7.470000
C	0.721500	1.535600	6.620400
H	0.222200	1.383800	7.573900
C	0.063800	1.225800	5.437200
C	-1.370200	0.775100	5.418200
H	-1.624500	0.219200	6.330100
H	-2.000300	1.672900	5.407800
C	-1.296000	-1.417200	4.324300
H	-2.021300	-1.988000	4.919100
H	-0.336000	-1.456700	4.853900
C	-1.109100	-2.023400	2.962200
C	-1.393600	-3.354500	2.686400
H	-1.812100	-3.991100	3.461400
C	-1.138500	-3.848200	1.412100
H	-1.356300	-4.885800	1.171900
C	-0.609300	-2.993400	0.452100
H	-0.392400	-3.336600	-0.556400
C	-0.365500	-1.674600	0.801500
H	0.029700	-0.963300	0.084000
C	-3.087000	0.155400	3.800100
H	-3.771700	0.035500	4.649800
H	-3.320200	-0.645200	3.086400
C	-3.299900	1.472400	3.109100
C	-4.524800	2.128200	3.119400
H	-5.353900	1.722900	3.693600
C	-4.665000	3.296200	2.379400
H	-5.615600	3.823900	2.363800
C	-3.574100	3.780700	1.665900
H	-3.642000	4.691200	1.077500
C	-2.379300	3.077300	1.721800
H	-1.491000	3.409100	1.186500
N	0.653400	1.383800	4.239500
N	-1.685300	-0.004300	4.211900
N	-0.612300	-1.195800	2.025400
N	-2.246900	1.944600	2.420600
N	1.564800	0.974500	0.780800
O	0.430300	1.572800	1.134200
N	1.782200	0.847000	-0.475500
O	0.854200	1.333700	-1.297000
Cu	0.089300	0.241300	-2.719300
C	0.236300	3.046500	-3.886500
H	0.878500	3.206200	-3.022700
C	-0.020300	4.047500	-4.810700
H	0.423200	5.030800	-4.682500
C	-0.843100	3.758400	-5.894300
H	-1.058700	4.515500	-6.644600
C	-1.387800	2.486300	-6.007700
H	-2.035700	2.223800	-6.840300
C	-1.102800	1.543000	-5.027600
C	-1.760100	0.191600	-5.024400
H	-1.936400	-0.165600	-6.047500
H	-2.746800	0.310500	-4.560900
C	0.043600	-1.462300	-5.015300
H	-0.371100	-2.222700	-5.690800
H	0.530000	-0.701000	-5.638100
C	1.068600	-2.057300	-4.094900
C	1.747800	-3.229300	-4.395600
H	1.520100	-3.762600	-5.314600
C	2.704200	-3.703300	-3.505800
H	3.244700	-4.622100	-3.719300
C	2.949700	-2.990000	-2.338900
H	3.685100	-3.324100	-1.612800
C	2.229800	-1.828400	-2.102600
H	2.387700	-1.220400	-1.213600
C	-1.895700	-1.748000	-3.556200
H	-2.627300	-2.182200	-4.250700
H	-1.280700	-2.574900	-3.180100
C	-2.576000	-1.079900	-2.394400
C	-3.865000	-1.403700	-1.989400
H	-4.431700	-2.162700	-2.522600
C	-4.412600	-0.726100	-0.906000
H	-5.422800	-0.951300	-0.572300
C	-3.657900	0.252600	-0.269700
H	-4.064200	0.819200	0.562400
C	-2.371100	0.503800	-0.726600
H	-1.713400	1.233200	-0.256900
N	-0.294200	1.821600	-3.992000
N	-1.007300	-0.795500	-4.238900
N	1.306600	-1.370300	-2.958700
N	-1.842300	-0.150800	-1.763400

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	-484.7395	eV
Kinetic Energy	481.3784	eV
Coulomb (Steric+OrbInt) Energy	-37.1364	eV
XC Energy	-504.5266	eV
Solvation	-5.1864	eV
Dispersion Energy	-2.7441	eV
Total Bonding Energy	-552.9545	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024461
Orthogonalized Fragments:	0.00050644067185
SCF:	0.00076510808572

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)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.31331648	-17.66706256	-11.05313358	-57.46507405	23.10817349	118.77839053

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.93133

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	147680.82
System	353.82
Elapsed	167856.51

Report data

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GENERAL INFO