/monocopper monoCu_C3

Title:	/monocopper monoCu_C3_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3481
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_C3_opt
Cu	-0.166200	-0.025100	0.487900
N	0.323700	-2.671200	1.826700
O	1.310700	-2.927600	2.397300
N	-0.178500	-0.710600	2.283800
O	0.604800	-0.297700	3.075500
H	-3.506600	-1.579500	-2.962000
H	-4.626900	-3.327200	-1.567000
N	-0.245800	0.468700	-1.651200
N	1.819700	-0.394100	-0.102100
N	-0.313800	2.043200	0.613800
N	-1.881700	-1.070600	-0.064200
C	0.720100	-0.453300	-2.253600
C	1.980500	-0.501800	-1.433900
C	3.236500	-0.646600	-2.009900
C	4.356300	-0.684100	-1.188000
C	4.186800	-0.566600	0.186600
C	2.900200	-0.421600	0.686200
C	0.155800	1.871700	-1.770500
C	-0.228300	2.688800	-0.563500
C	-0.406000	4.064600	-0.656200
C	-0.650500	4.795800	0.498800
C	-0.719300	4.127700	1.716300
C	-0.553200	2.751500	1.725800
C	-1.619400	0.225900	-2.090700
C	-2.259400	-0.914600	-1.344200
C	-3.239100	-1.716000	-1.917400
C	-3.862900	-2.683400	-1.138000
C	-3.495700	-2.813200	0.196100
C	-2.497500	-1.988100	0.689500
H	-3.960300	-3.548300	0.847500
H	-2.163000	-2.056400	1.721900
H	0.946400	-0.194600	-3.298100
H	0.268400	-1.453900	-2.258300
H	3.330500	-0.715600	-3.090700
H	5.349800	-0.788400	-1.618000
H	5.034800	-0.574600	0.865700
H	2.719300	-0.314900	1.754400
H	-0.232300	2.333200	-2.688700
H	1.249600	1.907800	-1.846700
H	-0.345000	4.551700	-1.626300
H	-0.787800	5.873400	0.448200
H	-0.905400	4.657800	2.646100
H	-0.608800	2.184800	2.653000
H	-1.682900	0.066500	-3.176400
H	-2.203100	1.127800	-1.866500

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

Timing

Factor
Cpu	238.60
System	14.11
Elapsed	258.92

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-254.1255	eV
Kinetic Energy	252.4296	eV
Coulomb (Steric+OrbInt) Energy	-22.4703	eV
XC Energy	-262.2118	eV
Solvation	-1.7844	eV
Dispersion Energy	-1.2005	eV
Total Bonding Energy	-289.3627	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012757
Orthogonalized Fragments:	0.00027040544659
SCF:	0.00039263907376

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	10.33209735
quad-xy	8.10752056
quad-xz	-2.41254687
quad-yy	1.45847884
quad-yz	8.43660380
quad-zz	-11.79057619

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00396

Timing

Factor
Cpu	205.19
System	13.06
Elapsed	224.58

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