/monocopper monoCu_CaltD1

Title:	/monocopper monoCu_CaltD1_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4102
Program:	ADF 2019
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_CaltD1_uv
Cu	0.321700	-0.456900	-0.183100
N	0.155700	0.139700	1.831300
C	-0.049800	1.602100	1.881100
H	0.933900	2.075500	1.780300
H	-0.453000	1.898900	2.857100
C	-0.913700	2.111200	0.758900
C	-1.866400	3.104200	0.952800
H	-2.046500	3.503900	1.947700
C	-2.580200	3.567900	-0.147500
H	-3.336000	4.340500	-0.025500
C	-2.320300	3.023100	-1.399100
H	-2.858800	3.353200	-2.283300
C	-1.357800	2.025500	-1.500500
N	-0.667000	1.579700	-0.447800
C	-0.977700	-0.621700	2.383400
H	-1.481900	-0.064600	3.181800
H	-0.588500	-1.540100	2.837200
C	-1.959500	-1.021900	1.320600
C	-3.301200	-1.228800	1.609400
H	-3.666200	-1.040900	2.615600
C	-4.155200	-1.663600	0.605500
H	-5.210400	-1.822500	0.813200
C	-3.641000	-1.881700	-0.666700
H	-4.269000	-2.219800	-1.485400
C	-2.295800	-1.645200	-0.892200
H	-1.857200	-1.782900	-1.874700
N	-1.469500	-1.224600	0.078400
C	1.465500	-0.242500	2.387700
H	1.460700	-1.326500	2.548400
H	1.658600	0.234100	3.357100
C	2.546300	0.084600	1.400500
C	3.811500	0.504200	1.780500
H	4.038200	0.632400	2.835300
C	4.761900	0.766400	0.801200
H	5.758600	1.099100	1.079900
C	4.412800	0.616300	-0.534600
H	5.117900	0.823300	-1.333900
C	3.128400	0.202600	-0.849200
H	2.802700	0.094000	-1.879300
N	2.218500	-0.066600	0.097700
H	-1.127100	1.549500	-2.452600
O	0.551300	-0.359300	-2.952200
N	0.596000	-1.199300	-2.029700
N	0.840400	-2.464300	-2.135900
O	0.903400	-3.239300	-1.167100

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	-258.6377	eV
Kinetic Energy	250.7155	eV
Coulomb (Steric+OrbInt) Energy	-13.3563	eV
XC Energy	-264.7273	eV
Solvation	-2.3214	eV
Dispersion Energy	-1.2208	eV
Total Bonding Energy	-289.5480	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012765
Orthogonalized Fragments:	0.00027335011613
SCF:	0.00039760931952

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	44.12157806
quad-xy	12.08463750
quad-xz	8.72228399
quad-yy	-33.27726428
quad-yz	-5.27894804
quad-zz	-10.84431378

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	50154.92
System	133.60
Elapsed	50278.88

Report data

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GENERAL INFO