/monocopper monoCu_BaltA

Title:	/monocopper monoCu_BaltA_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4114
Program:	ADF 2019
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_BaltA_uv
Cu	0.397000	0.750900	-0.156900
N	2.389500	0.321300	-0.176500
N	-1.417700	0.837800	-1.041400
N	0.338000	-1.320700	-0.893500
N	-0.636900	-0.296500	1.571200
N	0.707700	2.514100	0.516700
C	3.312900	1.036600	0.470200
C	4.628300	0.617100	0.592700
C	4.989600	-0.602800	0.032000
C	4.027400	-1.349300	-0.637600
C	2.733500	-0.853800	-0.732700
C	1.650800	-1.559800	-1.501900
C	-2.315000	1.817700	-0.872800
C	-3.644900	1.690300	-1.240500
C	-4.070900	0.486600	-1.789400
C	-3.144700	-0.532500	-1.963200
C	-1.822300	-0.326000	-1.589000
C	-0.774100	-1.375200	-1.846300
C	0.129300	-2.183300	0.282800
C	-0.835700	-1.590900	1.272700
C	-1.847300	-2.340000	1.861800
C	-2.677800	-1.729300	2.795900
C	-2.470700	-0.391000	3.107300
C	-1.439900	0.286200	2.465700
H	-0.374700	-1.188100	-2.850000
H	-1.984700	-3.382900	1.586800
H	-3.481600	-2.291100	3.266300
H	-3.099900	0.127100	3.826200
H	-1.238500	-2.370000	-1.875600
H	-0.191300	-3.189700	-0.020000
O	-0.179600	3.254400	0.843700
H	1.097100	-2.288600	0.788000
H	2.963300	1.974400	0.902200
H	5.345500	1.232700	1.128000
H	6.007800	-0.973700	0.121600
H	4.270500	-2.310200	-1.083500
H	1.879400	-2.630000	-1.599900
H	1.635000	-1.138800	-2.513700
H	-1.946200	2.730000	-0.408900
H	-4.330100	2.517800	-1.080700
H	-5.111100	0.339300	-2.070000
H	-3.438600	-1.491300	-2.382800
H	-1.252200	1.341700	2.661600

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	-240.7554	eV
Kinetic Energy	240.3075	eV
Coulomb (Steric+OrbInt) Energy	-21.8421	eV
XC Energy	-250.8565	eV
Solvation	-1.8142	eV
Dispersion Energy	-1.1070	eV
Total Bonding Energy	-276.0676	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012202
Orthogonalized Fragments:	0.00025292954506
SCF:	0.00038059871038

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	36.10207416
quad-xy	-4.88011493
quad-xz	-0.34551473
quad-yy	-19.78289564
quad-yz	4.64507271
quad-zz	-16.31917852

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.77341

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	27507.42
System	59.48
Elapsed	27566.16

Report data

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GENERAL INFO