/monocopper monoCu_CaltF1

Title:	/monocopper monoCu_CaltF1_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4092
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C18H18CuN6O2
Calculation type:	Single point Quild (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_CaltF1_opt
Cu	-0.210900	-0.262500	-0.475600
H	-4.017100	-0.319800	2.675400
N	-0.088300	-0.357800	-2.453900
N	-0.124200	-0.404300	1.714300
N	1.639200	-1.046700	-0.304100
N	0.506100	1.756000	0.006600
N	-2.164300	-0.167700	-0.127600
H	1.774900	2.990300	2.867000
H	-0.980900	1.376400	2.385000
H	0.501900	0.949900	3.231800
H	-2.766300	0.481900	-1.991500
H	-5.104100	0.971100	-1.289400
H	-5.749500	0.573400	1.108000
H	-1.387100	-2.058000	1.833500
H	-1.698200	-0.862700	3.097700
H	2.106600	-0.888800	-2.301100
H	4.484500	-1.593100	-1.997300
H	5.286900	-2.107800	0.331200
H	3.669200	-1.907400	2.225600
C	2.503400	-1.139800	-1.318000
C	3.820600	-1.526100	-1.140100
C	4.257600	-1.808800	0.149400
C	3.362000	-1.696800	1.204600
C	2.049700	-1.317800	0.945400
C	1.007000	-1.281900	2.031300
C	1.051300	2.617300	-0.857100
C	1.866400	3.667300	-0.455800
C	2.140900	3.808100	0.899700
C	1.578400	2.910900	1.800600
C	0.753800	1.901500	1.316500
C	0.024800	0.961600	2.243300
C	-3.090400	0.309100	-0.967300
C	-4.391500	0.579400	-0.569300
C	-4.744200	0.356100	0.755000
C	-3.784000	-0.139000	1.629400
C	-2.504400	-0.398500	1.160300
C	-1.434100	-0.982100	2.038300
H	1.470200	-1.017100	2.990400
H	0.627500	-2.304500	2.142100
H	0.826300	2.444900	-1.909100
H	2.283700	4.346800	-1.193900
H	2.791300	4.604800	1.253200
O	-0.992600	-0.061300	-3.178000
N	-0.223500	-2.317600	-2.294100
O	-1.169600	-2.583400	-2.924900

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

Timing

Factor
Cpu	1001.95
System	7.79
Elapsed	1018.73

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-254.6505	eV
Kinetic Energy	252.2715	eV
Coulomb (Steric+OrbInt) Energy	-21.5314	eV
XC Energy	-262.2548	eV
Solvation	-1.9168	eV
Dispersion Energy	-1.1887	eV
Total Bonding Energy	-289.2707	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012762
Orthogonalized Fragments:	0.00027017414190
SCF:	0.00039392690924

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	31.91580564
quad-xy	-4.74389157
quad-xz	-8.66574499
quad-yy	-16.70803766
quad-yz	-8.99005230
quad-zz	-15.20776798

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.28089

Timing

Factor
Cpu	732.84
System	6.76
Elapsed	745.86

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing