/monocopper monoCu_CaltE3

Title:	/monocopper monoCu_CaltE3_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4099
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_CaltE3_uv
Cu	-0.438200	-0.260600	0.639900
N	-0.954600	-1.877100	1.751500
H	3.773700	0.758100	-3.567200
H	2.296600	2.547000	-2.636000
N	-0.667400	-3.229500	1.408300
H	4.202800	-1.251600	2.562100
H	4.860400	1.173200	2.626000
N	0.807900	-0.139500	-1.255300
N	-2.273800	0.007400	-0.137000
N	1.290600	0.127000	1.615500
O	-1.572000	-1.733500	2.805000
O	-0.049800	-3.311600	0.351900
H	1.362100	-2.113200	-1.449900
C	1.598400	-1.095200	-1.754400
C	2.668600	-0.823000	-2.597600
C	2.935200	0.501600	-2.923800
C	2.117500	1.499300	-2.406500
C	1.059100	1.137100	-1.580500
H	-2.641200	-1.963200	-0.634600
C	-3.025200	-0.947800	-0.697900
C	-4.224500	-0.665000	-1.332900
C	-4.653400	0.655600	-1.388300
C	-3.869800	1.646900	-0.809500
C	-2.682600	1.290600	-0.186000
H	1.881500	-1.835900	1.871700
C	2.203000	-0.799200	1.936100
C	3.494300	-0.466900	2.313800
C	3.851700	0.875800	2.349900
C	2.904500	1.836300	2.017300
C	1.626900	1.430400	1.656700
N	-0.380100	1.892500	0.312200
H	3.150000	2.894900	2.028900
H	-4.801200	-1.469500	-1.779600
H	-5.584400	0.914400	-1.886400
H	-4.166400	2.691700	-0.844900
H	3.283800	-1.634200	-2.977200
C	-1.783900	2.288400	0.489400
C	0.528900	2.408900	1.343400
C	0.088900	2.163100	-1.058200
H	-2.005700	2.281900	1.562800
H	0.948600	3.384100	1.064900
H	-0.050200	2.559300	2.261900
H	-1.981100	3.303600	0.120000
H	-0.785100	2.144700	-1.720000
H	0.517500	3.171300	-1.127700

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	-255.6894	eV
Kinetic Energy	251.1163	eV
Coulomb (Steric+OrbInt) Energy	-17.5082	eV
XC Energy	-263.8238	eV
Solvation	-2.1529	eV
Dispersion Energy	-1.2070	eV
Total Bonding Energy	-289.2650	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012757
Orthogonalized Fragments:	0.00026422247549
SCF:	0.00039178239711

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	37.28985931
quad-xy	-6.92657005
quad-xz	20.71799016
quad-yy	-15.06523916
quad-yz	12.15396542
quad-zz	-22.22462015

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00464

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	50251.58
System	159.11
Elapsed	50396.01

Report data

This HTML file

GENERAL INFO