/monocopper monoCu_Aox

Title:	/monocopper monoCu_Aox_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3492
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C20H21CuN5
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]

47
/monocopper monoCu_Aox_opt
Cu	0.022500	-0.006100	-0.438400
N	-0.036400	0.038500	1.629900
N	1.021400	1.790400	-0.111600
N	1.065700	-1.761100	-0.035100
N	-2.040000	-0.030600	-0.160400
N	0.071800	-0.042000	-2.395300
C	-0.052200	1.462400	2.013000
C	0.883500	2.247600	1.146100
C	1.537200	3.388900	1.587800
C	2.345700	4.083200	0.696000
C	2.482800	3.609800	-0.603600
C	1.806400	2.455100	-0.967000
C	1.178400	-0.655200	2.096500
C	1.453200	-1.859800	1.249300
C	2.098500	-2.987300	1.736600
C	2.360800	-4.036400	0.864200
C	1.961200	-3.929900	-0.462700
C	1.311100	-2.775500	-0.872100
C	-1.270900	-0.664600	2.026300
C	-2.397700	-0.306500	1.106800
C	-3.724300	-0.297800	1.513100
C	-4.708400	-0.008300	0.575700
C	-4.335200	0.273600	-0.733100
C	-2.987700	0.257100	-1.059800
C	0.083600	-0.047600	-3.551400
C	0.095400	-0.052000	-4.984000
H	0.187100	1.575600	3.077500
H	-1.071400	1.838200	1.864600
H	1.414200	3.721700	2.614900
H	2.869700	4.980300	1.016400
H	3.109500	4.119000	-1.329800
H	1.889700	2.040100	-1.968200
H	1.085900	-0.917000	3.157800
H	2.019300	0.041800	2.003600
H	2.385600	-3.038200	2.783300
H	2.865400	-4.931200	1.220100
H	2.141500	-4.729400	-1.175300
H	0.971200	-2.648600	-1.896900
H	-1.515300	-0.449100	3.073700
H	-1.081600	-1.741700	1.949200
H	-3.976700	-0.512100	2.548000
H	-5.755600	0.004700	0.867700
H	-5.072200	0.510800	-1.494800
H	-2.645700	0.480000	-2.067300
H	0.373500	0.941400	-5.349800
H	0.821000	-0.789200	-5.341600
H	-0.900800	-0.311600	-5.355900

MOLECULAR INFO

Charge:	2
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	1421.39
System	5.60
Elapsed	1429.94

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-255.6215	eV
Kinetic Energy	257.7346	eV
Coulomb (Steric+OrbInt) Energy	-27.1499	eV
XC Energy	-263.8824	eV
Solvation	-5.6721	eV
Dispersion Energy	-1.1258	eV
Total Bonding Energy	-295.7170	eV

Fit Test

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


Sum-of-Fragments:	0.00000000011965
Orthogonalized Fragments:	0.00027882455385
SCF:	0.00040957324597

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	-12.50952550
quad-xy	0.14448737
quad-xz	-0.44535606
quad-yy	-13.09100929
quad-yz	0.30617613
quad-zz	25.60053478

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75243

Timing

Factor
Cpu	1087.76
System	3.84
Elapsed	1094.03

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