/monocopper monoCu_CaltA3

Title:	/monocopper monoCu_CaltA3_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3474
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_CaltA3_uv
Cu	0.031900	0.067600	-0.419600
O	-0.091900	-0.392100	-3.244600
N	0.390900	0.329600	-2.378700
N	-0.302100	-0.214600	1.680500
N	1.989500	-0.137400	0.257600
N	-1.079600	-1.783400	-0.404500
N	-1.164800	1.725800	-0.022600
C	0.866000	0.393100	2.326500
C	2.119400	0.023300	1.587700
C	3.341400	-0.127400	2.229500
C	4.463700	-0.445200	1.475200
C	4.326100	-0.614600	0.102500
C	3.071400	-0.454000	-0.464900
C	-0.382600	-1.661200	1.907700
C	-1.176300	-2.329300	0.821700
C	-1.936300	-3.465800	1.068200
C	-2.610100	-4.067600	0.012900
C	-2.509800	-3.505200	-1.253500
C	-1.738500	-2.362900	-1.415700
C	-1.554400	0.471600	2.009400
C	-1.714800	1.729000	1.206500
C	-2.438000	2.813100	1.686400
C	-2.617400	3.920100	0.867700
C	-2.061800	3.910100	-0.406000
C	-1.339300	2.797400	-0.808100
H	-2.174400	4.753200	-1.081300
H	-0.877600	2.755500	-1.790400
H	0.934700	0.113000	3.386700
H	0.743000	1.482800	2.286500
H	3.403700	-0.002700	3.307500
H	5.431000	-0.570000	1.955700
H	5.173700	-0.873200	-0.525500
H	2.916900	-0.584800	-1.533000
H	-0.798600	-1.889900	2.898300
H	0.637400	-2.063500	1.886900
H	-1.998400	-3.866700	2.076600
H	-3.211800	-4.957800	0.180700
H	-3.024700	-3.934800	-2.108300
H	-1.631100	-1.885000	-2.385500
H	-1.632500	0.675900	3.085800
H	-2.382400	-0.200200	1.751100
H	-2.852300	2.782100	2.690900
H	-3.179300	4.780900	1.222400
N	1.272100	1.360400	-2.909900
O	1.724000	2.087500	-2.045600

MOLECULAR INFO

Charge:	1
Multiplicity:	3
Spin polarization:	2

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	-255.9185	eV
Kinetic Energy	251.4168	eV
Coulomb (Steric+OrbInt) Energy	-17.7951	eV
XC Energy	-263.9175	eV
Solvation	-1.9593	eV
Dispersion Energy	-1.1811	eV
Total Bonding Energy	-289.3546	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012759
Orthogonalized Fragments:	0.00026806246089
SCF:	0.00039395401178

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	12.85397037
quad-xy	-9.32509489
quad-xz	7.07674508
quad-yy	6.59979246
quad-yz	5.02807468
quad-zz	-19.45376283

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00431

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	22255.44
System	128.74
Elapsed	22504.13

Report data

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GENERAL INFO