/monocopper monoCu_CaltG3

Title:	/monocopper monoCu_CaltG3_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4087
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_CaltG3_uv
N	-3.338800	0.972400	-0.282600
N	-1.410100	0.543700	2.040500
N	0.608100	-0.091000	-0.599900
N	-0.758000	2.266700	-0.288600
N	-1.665200	-1.588400	-0.189700
N	3.677700	0.427700	0.280300
C	1.032500	1.077500	-1.376800
C	0.496800	2.339800	-0.760500
C	1.217400	3.525000	-0.703400
C	0.615500	4.655000	-0.161500
C	-0.689800	4.570800	0.310100
C	-1.339300	3.348800	0.233800
H	-2.355900	3.214800	0.604000
C	0.425200	-1.307400	-1.389300
C	-0.604600	-2.200700	-0.756900
C	-0.506700	-3.584500	-0.786000
C	-1.523200	-4.353200	-0.232400
C	-2.614700	-3.713300	0.340600
C	-2.644900	-2.327800	0.344500
H	-3.477000	-1.785500	0.788800
C	1.397300	-0.301100	0.638900
C	2.849100	-0.622400	0.415300
C	3.290300	-1.944400	0.327200
C	4.633100	-2.193900	0.069600
C	5.491400	-1.112700	-0.087600
C	4.966100	0.171000	0.032800
H	5.616300	1.040700	-0.070100
H	2.119300	1.142300	-1.495200
H	0.597200	0.985600	-2.379000
H	2.239700	3.551500	-1.071100
H	1.164600	5.591200	-0.097800
H	-1.196200	5.427800	0.744400
H	1.317100	0.612600	1.235600
H	0.911600	-1.105400	1.200700
H	2.592100	-2.766400	0.473000
H	1.356400	-1.862000	-1.562900
H	0.047100	-1.013900	-2.375900
H	0.364700	-4.049100	-1.240300
H	-1.458700	-5.438600	-0.242200
H	-3.431400	-4.271300	0.788900
H	5.001700	-3.214900	-0.003000
H	6.550300	-1.254500	-0.289700
Cu	-1.530300	0.387800	-0.021900
O	-4.279600	0.338300	0.021000
O	-2.006600	-0.159400	2.773400

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	-253.4959	eV
Kinetic Energy	252.2746	eV
Coulomb (Steric+OrbInt) Energy	-23.2615	eV
XC Energy	-261.3258	eV
Solvation	-1.7645	eV
Dispersion Energy	-1.1900	eV
Total Bonding Energy	-288.7632	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012751
Orthogonalized Fragments:	0.00026806974065
SCF:	0.00039243799987

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	-0.77471012
quad-xy	2.15823275
quad-xz	-8.72494072
quad-yy	38.34500740
quad-yz	2.08097075
quad-zz	-37.57029728

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.03028

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	31434.37
System	98.59
Elapsed	31519.50

Report data

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GENERAL INFO