/rhredox opt_Cl_Rh_monomer_DMF_1

Title:	/rhredox opt_Cl_Rh_monomer_DMF_1_-1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4480
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12ClN4Rh
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]

38
/rhredox opt_Cl_Rh_monomer_DMF_1_-1
C	-3.542300	2.478500	0.226800
C	-4.138800	1.254700	0.225300
C	-3.078100	0.272600	0.200400
H	-4.016300	3.455000	0.244000
H	-5.199600	1.025400	0.242700
C	-3.242800	-1.107200	0.189500
C	-2.231700	-2.075300	0.186700
C	-1.268800	-4.116900	0.192100
H	-3.465700	-3.948800	0.208000
H	-1.058600	-5.181400	0.201600
C	-2.479000	-3.496700	0.196300
N	-0.883100	-1.840600	0.181500
N	-1.866500	0.905500	0.192000
C	1.100500	-3.299400	0.199900
C	-0.265100	-3.085200	0.184300
C	2.047700	-2.259500	0.220000
C	1.753500	-0.861200	0.197200
C	3.007800	-0.215500	0.227600
H	4.057600	-3.308900	0.315800
H	5.004100	-1.020300	0.321800
C	3.269600	1.147100	0.210800
C	2.257800	2.104900	0.191700
C	2.456900	3.524900	0.193600
N	0.904700	1.823700	0.190200
C	1.219700	4.101100	0.191800
H	3.425600	4.014000	0.202000
C	0.255200	3.035200	0.187200
H	0.971100	5.157500	0.197400
C	-1.131400	3.229600	0.190400
C	-2.115300	2.250200	0.203000
C	3.453000	-2.409300	0.273900
N	4.009000	-1.199600	0.276700
Rh	0.008600	-0.009200	0.095200
H	1.441400	-4.334000	0.208800
H	-1.469700	4.264200	0.194400
H	4.298500	1.504000	0.222900
H	-4.265100	-1.480200	0.195500
Cl	-0.086600	0.030700	-2.548500

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	979.61
System	3.46
Elapsed	987.56

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-251.5514	eV
Kinetic Energy	233.1983	eV
Coulomb (Steric+OrbInt) Energy	6.8664	eV
XC Energy	-256.7064	eV
Solvation	-3.2779	eV
Dispersion Energy	-0.9246	eV
Total Bonding Energy	-272.3955	eV

Fit Test

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


Sum-of-Fragments:	0.00000000029489
Orthogonalized Fragments:	0.00025623231868
SCF:	0.00041192223580

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	39.56887803
quad-xy	-12.85438118
quad-xz	1.76455496
quad-yy	7.26442948
quad-yz	-0.77768717
quad-zz	-46.83330751

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.93750

Timing

Factor
Cpu	727.79
System	3.14
Elapsed	735.21

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