/dicopper diCu_D

Title:	/dicopper diCu_D_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3549
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 :	C(I)

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_D_uv
Cu	-1.437300	0.686000	0.241200
O	-0.338400	-1.255000	1.955400
N	-0.159000	-0.544200	1.022800
N	-1.903000	-1.991000	-1.057100
N	-2.975400	0.828300	-1.465400
N	-1.775500	2.712500	0.106000
N	-3.173600	0.095700	1.249800
C	-1.978100	-3.161200	-0.422900
H	-1.121500	-3.429600	0.196300
C	-3.068900	-4.020800	-0.516300
H	-3.073800	-4.961800	0.028300
C	-4.134800	-3.643900	-1.323000
H	-5.006500	-4.285300	-1.431400
C	-4.071300	-2.421800	-1.983000
H	-4.891600	-2.086400	-2.613800
C	-2.944900	-1.619000	-1.815000
C	-2.854600	-0.258800	-2.455500
H	-1.876400	-0.157300	-2.935500
H	-3.626400	-0.159600	-3.233900
C	-2.700800	2.134700	-2.066500
H	-3.536700	2.492900	-2.686200
H	-1.836800	2.028400	-2.732400
C	-2.357500	3.161700	-1.019400
C	-2.596800	4.517200	-1.218700
H	-3.081700	4.850100	-2.132900
C	-2.214000	5.424100	-0.239500
H	-2.389700	6.488100	-0.378700
C	-1.614000	4.951700	0.923000
H	-1.303500	5.624300	1.717500
C	-1.417700	3.586800	1.056500
H	-0.949400	3.164500	1.943100
C	-4.280900	0.826200	-0.792300
H	-5.072700	0.445900	-1.451800
H	-4.550100	1.864700	-0.563300
C	-4.300200	0.089300	0.518400
C	-5.472800	-0.494000	0.986200
H	-6.356900	-0.504900	0.353700
C	-5.494200	-1.053800	2.255700
H	-6.400300	-1.518300	2.637500
C	-4.338900	-1.007500	3.027200
H	-4.306900	-1.419200	4.031900
C	-3.202700	-0.431300	2.482000
H	-2.272700	-0.397400	3.042100
Cu	1.437300	-0.686000	-0.241200
O	0.338400	1.255000	-1.955400
N	0.159000	0.544200	-1.022800
N	1.903000	1.991000	1.057100
N	2.975400	-0.828300	1.465400
N	1.775500	-2.712500	-0.106000
N	3.173600	-0.095700	-1.249800
C	1.978100	3.161200	0.422900
H	1.121500	3.429600	-0.196300
C	3.068900	4.020800	0.516300
H	3.073800	4.961800	-0.028300
C	4.134800	3.643900	1.323000
H	5.006500	4.285300	1.431400
C	4.071300	2.421800	1.983000
H	4.891600	2.086400	2.613800
C	2.944900	1.619000	1.815000
C	2.854600	0.258800	2.455500
H	1.876400	0.157300	2.935500
H	3.626400	0.159600	3.233900
C	2.700800	-2.134700	2.066500
H	3.536700	-2.492900	2.686200
H	1.836800	-2.028400	2.732400
C	2.357500	-3.161700	1.019400
C	2.596800	-4.517200	1.218700
H	3.081700	-4.850100	2.132900
C	2.214000	-5.424100	0.239500
H	2.389700	-6.488100	0.378700
C	1.614000	-4.951700	-0.923000
H	1.303500	-5.624300	-1.717500
C	1.417700	-3.586800	-1.056500
H	0.949400	-3.164500	-1.943100
C	4.280900	-0.826200	0.792300
H	5.072700	-0.445900	1.451800
H	4.550100	-1.864700	0.563300
C	4.300200	-0.089300	-0.518400
C	5.472800	0.494000	-0.986200
H	6.356900	0.504900	-0.353700
C	5.494200	1.053800	-2.255700
H	6.400300	1.518300	-2.637500
C	4.338900	1.007500	-3.027200
H	4.306900	1.419200	-4.031900
C	3.202700	0.431300	-2.482000
H	2.272700	0.397400	-3.042100

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)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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	-483.2576	eV
Kinetic Energy	485.0664	eV
Coulomb (Steric+OrbInt) Energy	-45.3017	eV
XC Energy	-501.7377	eV
Solvation	-4.6597	eV
Dispersion Energy	-2.9154	eV
Total Bonding Energy	-552.8057	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024448
Orthogonalized Fragments:	0.00052061818311
SCF:	0.00077028226988

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	58.73771413
quad-xy	-5.23903198
quad-xz	15.52047524
quad-yy	6.45378886
quad-yz	-13.50467017
quad-zz	-65.19150298

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Final Excitation Energies

Symmetry A.g

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

Symmetry A.u