/monocopper monoCu_C1

Title:	/monocopper monoCu_C1_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3483
Program:	ADF 2017
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_C1_uv
Cu	-0.134900	-0.115800	0.411100
N	0.269200	-2.628600	1.700300
O	1.231900	-2.858900	2.316600
N	-0.206900	-0.768300	2.249700
O	0.656100	-0.471000	3.022900
H	-3.563900	-1.577600	-2.924300
H	-4.734300	-3.234400	-1.462000
N	-0.227400	0.435300	-1.684200
N	1.814000	-0.438600	-0.098000
N	-0.282100	1.995200	0.585700
N	-1.863300	-1.071000	-0.072800
C	0.758600	-0.479600	-2.271600
C	2.005000	-0.495800	-1.432500
C	3.277600	-0.553700	-1.983500
C	4.382300	-0.554800	-1.140100
C	4.179700	-0.489800	0.232800
C	2.878700	-0.432100	0.711500
C	0.160200	1.844800	-1.800900
C	-0.218900	2.652200	-0.584100
C	-0.413500	4.026800	-0.663300
C	-0.651100	4.742300	0.503500
C	-0.695900	4.061800	1.715600
C	-0.514600	2.686800	1.708000
C	-1.595800	0.175900	-2.133600
C	-2.258300	-0.925200	-1.349800
C	-3.283200	-1.697900	-1.881400
C	-3.934700	-2.614300	-1.064500
C	-3.551000	-2.723500	0.266900
C	-2.505100	-1.935400	0.717500
H	-4.037600	-3.415600	0.948300
H	-2.151900	-1.990700	1.745600
H	0.993100	-0.225400	-3.314700
H	0.321000	-1.486500	-2.270600
H	3.395200	-0.584200	-3.063500
H	5.387900	-0.590600	-1.552400
H	5.012900	-0.471900	0.929600
H	2.669300	-0.374000	1.778300
H	-0.243500	2.304000	-2.712900
H	1.252400	1.891700	-1.890800
H	-0.372100	4.525600	-1.628600
H	-0.801900	5.818700	0.466100
H	-0.875000	4.582300	2.652300
H	-0.552200	2.104100	2.627100
H	-1.641800	-0.029000	-3.211900
H	-2.180300	1.087900	-1.958700

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-254.8320	eV
Kinetic Energy	252.1361	eV
Coulomb (Steric+OrbInt) Energy	-21.3157	eV
XC Energy	-262.2975	eV
Solvation	-1.7790	eV
Dispersion Energy	-1.2022	eV
Total Bonding Energy	-289.2902	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012764
Orthogonalized Fragments:	0.00027068233480
SCF:	0.00039373875261

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	14.23036510
quad-xy	9.87390190
quad-xz	-3.07517238
quad-yy	-1.50677924
quad-yz	7.01384199
quad-zz	-12.72358586

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.37069

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	21447.49
System	148.84
Elapsed	21647.44

Report data

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GENERAL INFO