/monocopper monoCu_Balt

Title:	/monocopper monoCu_Balt_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3487
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C18H18CuN5O
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]

43
/monocopper monoCu_Balt_opt
Cu	0.102500	0.070600	-0.597600
O	0.251900	-0.023600	-2.751000
N	1.167300	0.379200	-3.402900
N	-0.077400	0.053500	1.583100
N	1.003500	1.832100	-0.225500
N	1.053900	-1.709600	-0.201300
N	-1.941200	-0.094400	-0.441300
C	-0.023400	1.463000	1.954700
C	0.889900	2.253000	1.051600
C	1.541300	3.394000	1.501900
C	2.311200	4.134800	0.613600
C	2.417400	3.702700	-0.703000
C	1.753900	2.544200	-1.075100
C	1.080500	-0.725500	2.016800
C	1.307600	-1.907200	1.108000
C	1.771100	-3.125200	1.587300
C	1.989600	-4.167000	0.693300
C	1.732800	-3.958700	-0.656700
C	1.264600	-2.716400	-1.059200
C	-1.357400	-0.585800	1.871500
C	-2.391000	-0.287500	0.814400
C	-3.747200	-0.275800	1.116500
C	-4.668700	-0.085100	0.094700
C	-4.203500	0.096500	-1.202800
C	-2.834100	0.091400	-1.423300
H	-4.886100	0.249300	-2.034100
H	-2.420600	0.242800	-2.418900
H	0.261700	1.607400	3.007100
H	-1.034700	1.874900	1.842500
H	1.440900	3.694200	2.541900
H	2.826300	5.032400	0.947300
H	3.010300	4.244300	-1.434500
H	1.821000	2.159100	-2.093300
H	0.996100	-1.053400	3.063100
H	1.961800	-0.074200	1.954900
H	1.949900	-3.253400	2.652100
H	2.346000	-5.130700	1.049000
H	1.879800	-4.745900	-1.390900
H	1.037300	-2.507800	-2.102900
H	-1.739500	-0.323400	2.868500
H	-1.197100	-1.671400	1.874500
H	-4.071200	-0.418200	2.144700
H	-5.734400	-0.074200	0.310900

MOLECULAR INFO

Charge:	1
Multiplicity:	2
Spin polarization:	1

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	1581.63
System	4.04
Elapsed	1605.87

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-239.9644	eV
Kinetic Energy	239.2003	eV
Coulomb (Steric+OrbInt) Energy	-21.3557	eV
XC Energy	-250.6809	eV
Solvation	-1.6808	eV
Dispersion Energy	-1.0720	eV
Total Bonding Energy	-275.5534	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012198
Orthogonalized Fragments:	0.00025263126902
SCF:	0.00037980524879

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	4.75311520
quad-xy	2.55658080
quad-xz	6.78326874
quad-yy	12.39047916
quad-yz	2.25810136
quad-zz	-17.14359436

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.84955

Timing

Factor
Cpu	1266.12
System	5.00
Elapsed	1279.99

Report data

This HTML file

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