/monocopper monoCu_B

Title:	/monocopper monoCu_B_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3489
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C18H18CuN5O
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]

43
/monocopper monoCu_B_uv
Cu	0.101000	-0.007900	-0.616600
N	0.260100	0.013300	-2.515300
O	-0.729300	-0.000300	-3.199500
N	0.153500	-0.050600	1.562100
N	-0.981800	-1.739000	-0.264600
N	-1.095300	1.636600	-0.214600
N	2.133600	0.092400	-0.305300
C	0.100700	-1.478300	1.885700
C	-0.892300	-2.186000	1.003200
C	-1.663900	-3.246900	1.459300
C	-2.544700	-3.869000	0.582500
C	-2.632300	-3.405800	-0.724800
C	-1.833900	-2.336600	-1.105400
C	-1.027700	0.682300	2.021000
C	-1.402900	1.801500	1.085200
C	-2.100700	2.916500	1.535000
C	-2.516200	3.870900	0.615900
C	-2.213800	3.687100	-0.728700
C	-1.494300	2.560900	-1.098200
C	1.412300	0.584600	1.951700
C	2.513500	0.284500	0.969100
C	3.853400	0.266100	1.337200
C	4.819100	0.064900	0.358200
C	4.418100	-0.117800	-0.960800
C	3.061700	-0.102600	-1.246000
H	5.138700	-0.278400	-1.757900
H	2.682800	-0.250500	-2.257200
H	-0.125900	-1.655900	2.946700
H	1.094900	-1.901400	1.692700
H	-1.577900	-3.571400	2.493200
H	-3.162800	-4.697300	0.921000
H	-3.313900	-3.854700	-1.441900
H	-1.875100	-1.928700	-2.113900
H	-0.907500	1.057300	3.046800
H	-1.872100	-0.018100	2.043100
H	-2.318100	3.025900	2.594700
H	-3.066900	4.748500	0.946500
H	-2.521100	4.406000	-1.483000
H	-1.224100	2.376200	-2.135900
H	1.715100	0.312800	2.973000
H	1.251300	1.670300	1.945800
H	4.131000	0.410500	2.378200
H	5.873500	0.046900	0.623300

MOLECULAR INFO

Charge:	1
Multiplicity:	2
Spin polarization:	1

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	-241.2136	eV
Kinetic Energy	240.3936	eV
Coulomb (Steric+OrbInt) Energy	-21.5438	eV
XC Energy	-250.9713	eV
Solvation	-1.7045	eV
Dispersion Energy	-1.0744	eV
Total Bonding Energy	-276.1141	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012203
Orthogonalized Fragments:	0.00025336276959
SCF:	0.00037970749874

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	13.89879036
quad-xy	0.73125305
quad-xz	-1.16004773
quad-yy	4.49795141
quad-yz	-0.88443083
quad-zz	-18.39674177

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.77025

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	22756.13
System	91.07
Elapsed	29159.38

Report data

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GENERAL INFO