/monocopper monoCu_CaltA1

Title:	/monocopper monoCu_CaltA1_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3477
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C18H18CuN6O2
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]

45
/monocopper monoCu_CaltA1_uv
Cu	0.067400	0.128600	-0.329700
O	-0.024500	-0.220000	-3.070900
N	0.514100	0.537200	-2.238500
N	-0.271400	-0.183400	1.714900
N	1.980200	-0.141900	0.236900
N	-1.027400	-1.738600	-0.377700
N	-1.196800	1.682600	-0.050800
C	0.922300	0.413900	2.332600
C	2.144100	-0.002300	1.569000
C	3.369100	-0.230200	2.178500
C	4.454000	-0.604100	1.395100
C	4.276400	-0.752900	0.025300
C	3.023100	-0.514800	-0.516200
C	-0.368800	-1.631600	1.943800
C	-1.151700	-2.289900	0.843000
C	-1.925400	-3.421200	1.068300
C	-2.582700	-4.009700	-0.005200
C	-2.451600	-3.441900	-1.266600
C	-1.667500	-2.305000	-1.406400
C	-1.513400	0.519400	2.055900
C	-1.723600	1.726200	1.191100
C	-2.486300	2.802200	1.624000
C	-2.737100	3.850700	0.749800
C	-2.213800	3.791500	-0.535800
C	-1.444200	2.696800	-0.893900
H	-2.384800	4.585400	-1.256900
H	-1.007600	2.619500	-1.883900
H	1.005900	0.150300	3.395200
H	0.819600	1.504900	2.272400
H	3.461300	-0.123500	3.255800
H	5.422400	-0.789800	1.852700
H	5.093100	-1.053800	-0.624200
H	2.835700	-0.623900	-1.580400
H	-0.802700	-1.851100	2.928000
H	0.646900	-2.044400	1.941400
H	-2.011400	-3.828900	2.072300
H	-3.195900	-4.895100	0.145000
H	-2.953100	-3.863200	-2.133400
H	-1.535100	-1.816600	-2.368500
H	-1.546900	0.781800	3.121200
H	-2.347500	-0.168600	1.871400
H	-2.878100	2.808000	2.637600
H	-3.331400	4.702900	1.070000
N	1.294500	1.538000	-2.510900
O	1.806200	2.289000	-1.669600

MOLECULAR INFO

Charge:	1
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	-258.8284	eV
Kinetic Energy	250.6836	eV
Coulomb (Steric+OrbInt) Energy	-13.0998	eV
XC Energy	-264.9220	eV
Solvation	-2.1453	eV
Dispersion Energy	-1.2016	eV
Total Bonding Energy	-289.5133	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012767
Orthogonalized Fragments:	0.00027524489766
SCF:	0.00039856063321

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	14.46912432
quad-xy	-15.13544334
quad-xz	7.07133238
quad-yy	2.60771711
quad-yz	4.73181237
quad-zz	-17.07684143

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

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	27492.66
System	201.05
Elapsed	27770.11

Report data

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GENERAL INFO