/uv bodsep_Cl_Os_monomer_DMF_-1_0

Title:	/uv bodsep_Cl_Os_monomer_DMF_-1_0
Browse item:	https://iochem.udg.edu:443/browse/handle/100/4453
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12ClN4Os
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 bodsep_Cl_Os_monomer_DMF_-1_0
C	0.254300	-4.310100	-0.363000
C	-1.106100	-4.174500	-0.363300
C	-1.390100	-2.767400	-0.291700
H	0.832800	-5.227700	-0.412900
H	-1.855300	-4.958800	-0.414800
C	-2.648600	-2.176900	-0.270100
C	-2.939200	-0.812700	-0.257000
C	-4.152200	1.094900	-0.278900
H	-5.173200	-0.856500	-0.339300
H	-4.947300	1.833000	-0.311600
C	-4.265400	-0.262400	-0.296700
N	-2.008500	0.215700	-0.217100
N	-0.206300	-2.058700	-0.252900
C	-2.224300	2.688000	-0.243700
C	-2.753000	1.411700	-0.233800
C	-0.845900	2.965800	-0.261500
C	0.192600	1.963200	-0.207900
C	1.408600	2.704100	-0.257000
H	-0.676100	5.220600	-0.397800
H	1.768400	4.816400	-0.398100
C	2.698600	2.198400	-0.237000
C	2.976400	0.830500	-0.226100
C	4.282100	0.250800	-0.265600
N	2.016400	-0.183700	-0.217500
C	4.129300	-1.108600	-0.283500
H	5.207000	0.818600	-0.291800
C	2.724900	-1.382900	-0.251700
H	4.903900	-1.868100	-0.322000
C	2.163300	-2.659900	-0.266100
C	0.813100	-2.987900	-0.291000
C	-0.235700	4.231000	-0.337700
N	1.094900	4.064300	-0.332200
Os	-0.002800	0.013800	-0.070300
H	-2.937500	3.512200	-0.266400
H	2.867300	-3.490400	-0.291300
H	3.550700	2.877300	-0.261700
H	-3.504600	-2.849300	-0.298000
Cl	0.029300	-0.045600	2.225000

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-258.8683	eV
Kinetic Energy	228.6172	eV
Coulomb (Steric+OrbInt) Energy	21.3164	eV
XC Energy	-263.2297	eV
Solvation	-2.5655	eV
Dispersion Energy	-1.0505	eV
Total Bonding Energy	-275.7804	eV

Fit Test

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


Sum-of-Fragments:	0.00000000022616
Orthogonalized Fragments:	0.00026618083782
SCF:	0.00045141913534

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)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-5.42594385	8.62892145	-0.52252678	28.74148139	-2.97438644	-23.31553754

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	-0.00000

Timing

Factor
Cpu	1478.02
System	55.00
Elapsed	1541.18

Report data

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