/uv uv_bodsep_Cl_Rh_monomer_DMF_0

Title:	/uv uv_bodsep_Cl_Rh_monomer_DMF_0_0
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4454
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12ClN4Rh
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]

38
/uv uv_bodsep_Cl_Rh_monomer_DMF_0_0
C	-2.596200	3.465200	0.203200
C	-3.543800	2.490700	0.203300
C	-2.843200	1.227200	0.207500
H	-2.739000	4.540600	0.200000
H	-4.622900	2.602000	0.200500
C	-3.427500	-0.029600	0.184500
C	-2.770200	-1.263200	0.187300
C	-2.493400	-3.499600	0.142300
H	-4.526700	-2.651000	0.136700
H	-2.625000	-4.576000	0.122800
C	-3.448600	-2.533000	0.152300
N	-1.415400	-1.464500	0.219900
N	-1.493300	1.448400	0.224500
C	0.010900	-3.468600	0.194000
C	-1.218600	-2.836600	0.176500
C	1.230700	-2.778900	0.241000
C	1.395100	-1.364800	0.236600
C	2.784300	-1.137700	0.242100
H	2.814000	-4.402700	0.329700
H	4.425500	-2.521700	0.338000
C	3.455800	0.074400	0.193000
C	2.790800	1.296500	0.174500
C	3.421000	2.584100	0.137800
N	1.421500	1.453200	0.219600
C	2.427900	3.516500	0.149600
H	4.493600	2.744300	0.117200
C	1.179700	2.806000	0.186500
H	2.518800	4.597100	0.132900
C	-0.072500	3.424100	0.183300
C	-1.312300	2.802400	0.207100
C	2.522800	-3.359300	0.290700
N	3.423400	-2.384100	0.290100
Rh	0.004700	-0.009600	0.108700
H	0.011700	-4.556700	0.171400
H	-0.069100	4.511600	0.158000
H	4.543600	0.093100	0.169700
H	-4.514200	-0.066100	0.159600
Cl	0.056000	-0.043700	-2.171500

MOLECULAR INFO

Charge:	0
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)	3.13000	Å
Dielectric Constant (EPSL)	37.00000
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	-254.8961	eV
Kinetic Energy	226.5186	eV
Coulomb (Steric+OrbInt) Energy	11.4083	eV
XC Energy	-250.0921	eV
Solvation	-0.8743	eV
Dispersion Energy	-0.9457	eV
Total Bonding Energy	-268.8814	eV

Fit Test

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


Sum-of-Fragments:	0.00000000029919
Orthogonalized Fragments:	0.00025494664843
SCF:	0.00041028490122

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	29.51748774
quad-xy	-19.76455200
quad-xz	2.66049362
quad-yy	18.91837947
quad-yz	-2.20171693
quad-zz	-48.43586721

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

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	12117.70
System	61.32
Elapsed	12230.25

Report data

This HTML file

GENERAL INFO