opt_Rh_monomer_DMF_1

Title:	opt_Rh_monomer_DMF_1_0
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4414
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12N4Rh
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]

37
opt_Rh_monomer_DMF_1_0
C	-1.655900	3.986500	0.000400
C	-2.819500	3.272900	0.001100
C	-2.449300	1.881500	0.003300
H	-1.528900	5.063300	-0.001500
H	-3.837000	3.647400	-0.000100
C	-3.326500	0.800300	0.003400
C	-2.996600	-0.559200	0.004200
C	-3.278400	-2.793400	0.003200
H	-5.042200	-1.471100	0.003100
H	-3.667700	-3.805100	0.002800
C	-3.968400	-1.621300	0.003500
N	-1.734300	-1.086300	0.005100
N	-1.091000	1.766400	0.004400
C	-0.836500	-3.372800	0.005100
C	-1.882300	-2.456200	0.004100
C	0.512600	-3.007700	0.006600
C	1.014900	-1.667100	0.005000
C	2.437500	-1.795700	0.006600
H	1.654300	-4.963600	0.013000
H	3.676200	-3.538900	0.012700
C	3.375500	-0.788900	0.004400
C	3.026300	0.572200	0.002600
C	3.962300	1.659500	0.000100
N	1.746200	1.052100	0.004000
C	3.230900	2.807600	0.000100
H	5.040300	1.546700	-0.001200
C	1.842900	2.424300	0.002200
H	3.585400	3.832300	-0.001600
C	0.784100	3.325000	0.001600
C	-0.584100	3.026800	0.002400
C	1.624700	-3.880300	0.010000
N	2.738400	-3.154600	0.009200
Rh	0.005200	-0.018900	0.002300
H	-1.103000	-4.427800	0.004900
H	1.051100	4.379300	-0.000200
H	4.435500	-1.032800	0.004400
H	-4.388600	1.034000	0.002200

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)	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

Timing

Factor
Cpu	1957.19
System	8.11
Elapsed	1974.64

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-251.1524	eV
Kinetic Energy	220.8911	eV
Coulomb (Steric+OrbInt) Energy	12.3920	eV
XC Energy	-239.8600	eV
Solvation	-1.8803	eV
Dispersion Energy	-0.7830	eV
Total Bonding Energy	-260.3926	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009894
Orthogonalized Fragments:	0.00024995411070
SCF:	0.00041001936653

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	22.88554807
quad-xy	-20.90254199
quad-xz	0.09176237
quad-yy	33.36072797
quad-yz	-0.17592148
quad-zz	-56.24627605

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	1.00981

Timing

Factor
Cpu	2012.15
System	7.59
Elapsed	2029.01

Report data

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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