/monocopper monoCu_CaltF3

Title:	/monocopper monoCu_CaltF3_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4093
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_CaltF3_uv
Cu	-0.304800	-0.292300	-0.509000
H	-4.070300	-0.239800	2.775100
N	-0.495700	-1.037500	-2.293200
N	-0.194700	-0.482200	1.663900
N	1.637900	-0.963800	-0.331400
N	0.456300	1.689400	-0.033200
N	-2.271400	-0.035600	-0.055500
H	1.942300	2.771100	2.784500
H	-0.910700	1.323600	2.429100
H	0.597000	0.796000	3.167800
H	-2.867800	0.729500	-1.877200
H	-5.165800	1.313100	-1.094600
H	-5.782400	0.814900	1.289200
H	-1.549500	-2.059300	1.808500
H	-1.725100	-0.878300	3.111400
H	2.198700	-0.584900	-2.280200
H	4.617600	-1.049200	-1.876100
H	5.338900	-1.689100	0.444600
H	3.610400	-1.825400	2.244900
C	2.560400	-0.873000	-1.295300
C	3.901900	-1.130200	-1.062900
C	4.294500	-1.483800	0.223300
C	3.336600	-1.561600	1.226900
C	2.008800	-1.296200	0.914600
C	0.897000	-1.429200	1.920400
C	1.005400	2.544800	-0.902800
C	1.904700	3.530600	-0.520400
C	2.257900	3.618100	0.821200
C	1.687100	2.733200	1.728400
C	0.781100	1.785900	1.265700
C	0.059800	0.860900	2.213000
C	-3.182400	0.530800	-0.854700
C	-4.458500	0.848600	-0.413500
C	-4.794800	0.570100	0.905500
C	-3.846400	-0.016400	1.735300
C	-2.590800	-0.312500	1.223100
C	-1.521300	-0.987600	2.037800
H	1.288400	-1.336400	2.942200
H	0.490200	-2.443000	1.823200
H	0.715000	2.422200	-1.945200
H	2.325600	4.202000	-1.263800
H	2.974800	4.362700	1.159000
O	-1.237200	-0.704200	-3.185900
N	0.110500	-2.567000	-2.395900
O	-0.269800	-3.113400	-3.380600

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	-254.8736	eV
Kinetic Energy	252.4229	eV
Coulomb (Steric+OrbInt) Energy	-20.4902	eV
XC Energy	-263.0401	eV
Solvation	-2.0658	eV
Dispersion Energy	-1.1783	eV
Total Bonding Energy	-289.2251	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012757
Orthogonalized Fragments:	0.00026814858719
SCF:	0.00039409624380

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	38.46097158
quad-xy	-2.88499907
quad-xz	-9.94730098
quad-yy	-20.24566901
quad-yz	-18.92959566
quad-zz	-18.21530257

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00355

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	28345.69
System	92.45
Elapsed	28433.62

Report data

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GENERAL INFO