/monocopper monoCu_CaltC1

Title:	/monocopper monoCu_CaltC1_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3465
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_CaltC1_uv
Cu	0.255800	-0.392100	-0.284600
N	0.334500	-2.388400	-0.080100
O	0.243200	-2.805700	1.093400
N	0.505300	-3.094300	-1.148800
O	0.618400	-2.610800	-2.287400
N	0.285500	1.669400	-0.742200
N	-1.556400	-0.353300	-1.052500
N	2.183700	-0.143000	-0.073800
N	-0.625000	0.449500	1.633100
C	-0.808400	1.860500	-1.708900
C	-1.915900	0.870100	-1.499200
C	-3.236800	1.169600	-1.799200
C	-4.208300	0.189400	-1.647800
C	-3.829500	-1.068500	-1.196000
C	-2.496100	-1.299000	-0.901900
C	1.629600	1.855700	-1.316000
C	2.627100	1.044200	-0.544400
C	3.932800	1.459300	-0.333700
C	4.803200	0.632400	0.365700
C	4.336700	-0.583000	0.849200
C	3.017000	-0.934900	0.615500
C	0.109300	2.450800	0.499400
C	-0.777400	1.776200	1.512500
C	-1.651200	2.499100	2.316500
C	-2.381800	1.821200	3.286300
C	-2.218200	0.447200	3.417400
C	-1.332500	-0.198300	2.563200
H	-2.772900	-0.121100	4.159100
H	-1.180000	-1.275800	2.606500
H	-0.406100	1.695200	-2.714800
H	-1.194400	2.886500	-1.684200
H	-3.493500	2.168300	-2.142000
H	-5.249300	0.409100	-1.871100
H	-4.553300	-1.866100	-1.058600
H	-2.160900	-2.259900	-0.525600
H	1.922100	2.912600	-1.350600
H	1.610800	1.486400	-2.347600
H	4.253300	2.426900	-0.709700
H	5.830100	0.942000	0.542400
H	4.977600	-1.255900	1.410700
H	2.600300	-1.863000	0.995300
H	-0.256500	3.458700	0.267500
H	1.098300	2.567000	0.958400
H	-1.757400	3.572900	2.183000
H	-3.076400	2.360600	3.926300

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	-258.6335	eV
Kinetic Energy	250.7880	eV
Coulomb (Steric+OrbInt) Energy	-13.4229	eV
XC Energy	-264.7415	eV
Solvation	-2.2341	eV
Dispersion Energy	-1.2196	eV
Total Bonding Energy	-289.4636	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012769
Orthogonalized Fragments:	0.00027304211538
SCF:	0.00039793338018

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	45.55922706
quad-xy	6.30969722
quad-xz	5.11774093
quad-yy	-22.15090763
quad-yz	-12.92637319
quad-zz	-23.40831943

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	25341.95
System	168.69
Elapsed	25560.21

Report data

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GENERAL INFO