opt_CN_Rh_monomer_DMF_0

Title:	opt_CN_Rh_monomer_DMF_0_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4353
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C21H12N5Rh
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]

39
opt_CN_Rh_monomer_DMF_0_2
C	-3.539900	2.498300	0.199400
C	-4.147400	1.257900	0.198100
C	-3.103600	0.291500	0.188700
H	-4.012200	3.474600	0.204600
H	-5.208500	1.033400	0.201600
C	-3.266600	-1.104700	0.161900
C	-2.269800	-2.068200	0.142500
C	-1.301500	-4.102500	0.115100
H	-3.500100	-3.935800	0.140500
H	-1.088800	-5.165700	0.111100
C	-2.514100	-3.484300	0.130500
N	-0.910000	-1.844400	0.145800
N	-1.889200	0.920300	0.196000
C	1.074500	-3.296800	0.115200
C	-0.299100	-3.071700	0.118100
C	2.042000	-2.273700	0.142700
C	1.752800	-0.869100	0.138200
C	3.017500	-0.208000	0.155600
H	4.049000	-3.309500	0.199700
H	4.986400	-0.996400	0.212100
C	3.258100	1.158000	0.141600
C	2.231500	2.112000	0.142200
C	2.437200	3.534400	0.139100
N	0.894600	1.839700	0.164800
C	1.206900	4.116000	0.145700
H	3.409000	4.015200	0.138200
C	0.233700	3.056900	0.155000
H	0.961800	5.172400	0.152300
C	-1.131200	3.252600	0.169900
C	-2.138300	2.263500	0.191700
C	3.437900	-2.416300	0.176500
N	3.992300	-1.179900	0.183600
Rh	-0.001100	-0.004000	0.048300
H	1.401500	-4.334300	0.099600
H	-1.469600	4.286300	0.162900
H	4.281300	1.526400	0.136400
H	-4.289900	-1.473300	0.155500
C	0.158300	-0.087400	-1.806500
N	0.229500	-0.123300	-2.977600

MOLECULAR INFO

Charge:	0
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)	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	1158.36
System	4.67
Elapsed	1168.59

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-267.3580	eV
Kinetic Energy	239.3820	eV
Coulomb (Steric+OrbInt) Energy	9.7427	eV
XC Energy	-261.7922	eV
Solvation	-1.0378	eV
Dispersion Energy	-0.9396	eV
Total Bonding Energy	-282.0029	eV

Fit Test

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


Sum-of-Fragments:	0.00000000010118
Orthogonalized Fragments:	0.00027676956814
SCF:	0.00043268104405

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	40.16806332
quad-xy	-5.29447337
quad-xz	3.29433733
quad-yy	17.58343151
quad-yz	-1.28395781
quad-zz	-57.75149483

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.01130

Timing

Factor
Cpu	893.81
System	3.42
Elapsed	901.74

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