opt_Os_monomer_DMF_0

Title:	opt_Os_monomer_DMF_0_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4418
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12N4Os
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_Os_monomer_DMF_0_2
C	0.404800	4.300100	0.143500
C	-0.959000	4.217400	0.143800
C	-1.293200	2.821000	0.140800
H	1.016900	5.196400	0.145300
H	-1.678300	5.029300	0.145800
C	-2.575800	2.277700	0.140000
C	-2.913500	0.926300	0.137200
C	-4.187700	-0.935300	0.133700
H	-5.145900	1.047300	0.138400
H	-5.007500	-1.645900	0.132500
C	-4.259000	0.422800	0.136600
N	-2.022000	-0.135800	0.134400
N	-0.136400	2.073400	0.138700
C	-2.316500	-2.596300	0.128800
C	-2.800000	-1.304000	0.132200
C	-0.945200	-2.923900	0.127400
C	0.132100	-1.973700	0.129600
C	1.317200	-2.756000	0.127500
H	-0.867200	-5.182500	0.121800
H	1.593300	-4.886700	0.122200
C	2.624600	-2.297100	0.128500
C	2.948600	-0.938500	0.131500
C	4.270500	-0.405500	0.132600
N	2.026500	0.110700	0.133900
C	4.159900	0.958700	0.135400
H	5.176100	-1.002100	0.131300
C	2.768600	1.282200	0.136200
H	4.959700	1.691900	0.136900
C	2.253500	2.581200	0.139000
C	0.916800	2.958700	0.140300
C	-0.383100	-4.211800	0.124200
N	0.951000	-4.104900	0.124300
Os	-0.003900	-0.007700	0.134100
H	-3.055300	-3.396300	0.127200
H	2.987100	3.384800	0.140400
H	3.451800	-3.004500	0.126800
H	-3.405100	2.981300	0.141900

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	921.05
System	3.43
Elapsed	927.88

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-254.5984	eV
Kinetic Energy	223.5004	eV
Coulomb (Steric+OrbInt) Energy	17.1781	eV
XC Energy	-252.6601	eV
Solvation	-0.5388	eV
Dispersion Energy	-0.8962	eV
Total Bonding Energy	-268.0149	eV

Fit Test

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


Sum-of-Fragments:	0.00000000003012
Orthogonalized Fragments:	0.00025093046535
SCF:	0.00044027805506

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	0.84501119
quad-xy	-6.39725724
quad-xz	0.10322647
quad-yy	35.59234951
quad-yz	-0.84949643
quad-zz	-36.43736070

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.07209

Timing

Factor
Cpu	843.47
System	3.79
Elapsed	850.34

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