/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0

Title:	/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4503
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12Cl2N4Os
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
/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_0
Os	0.001700	-0.001600	-0.003900
Cl	-0.015400	-0.019100	2.321200
Cl	0.018700	0.015800	-2.327300
N	-0.223900	2.027300	0.009800
C	-1.414200	2.718700	0.006600
C	-1.144700	4.123500	0.018300
C	0.212900	4.274500	0.028500
C	0.785000	2.963500	0.023600
N	2.030500	0.224000	0.012800
C	2.721900	1.414200	0.026400
C	4.126700	1.144600	0.033900
C	4.277800	-0.213000	0.024900
C	2.966800	-0.785000	0.011800
N	0.227300	-2.030400	-0.016600
C	1.417600	-2.721900	-0.013000
C	1.148100	-4.126600	-0.024100
C	-0.209500	-4.277600	-0.034500
C	-0.781600	-2.966600	-0.029900
N	-2.027200	-0.227100	-0.019500
C	-2.718500	-1.417300	-0.032700
C	-4.123300	-1.147800	-0.040000
C	-4.274400	0.209800	-0.031000
C	-2.963400	0.781800	-0.018200
C	2.144800	2.677800	0.031200
C	2.681200	-2.144700	0.000000
C	-2.141400	-2.681000	-0.037600
C	-2.677800	2.141600	-0.006100
H	4.900000	1.904500	0.044700
H	5.199400	-0.784000	0.027000
H	3.529800	-2.823900	0.001300
H	1.908100	-4.899900	-0.024000
H	-0.780500	-5.199200	-0.044600
H	-2.820600	-3.529500	-0.048300
H	-4.896500	-1.907700	-0.050600
H	-5.196000	0.780900	-0.032700
H	-3.526300	2.820800	-0.006400
H	-1.904600	4.896800	0.018500
H	0.783900	5.196100	0.038700
H	2.824000	3.526400	0.041800

MOLECULAR INFO

Charge:	0
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	2198.82
System	7.32
Elapsed	2221.59

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-263.9458	eV
Kinetic Energy	233.3079	eV
Coulomb (Steric+OrbInt) Energy	14.8116	eV
XC Energy	-258.6829	eV
Solvation	-0.5103	eV
Dispersion Energy	-1.1861	eV
Total Bonding Energy	-276.2058	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042225
Orthogonalized Fragments:	0.00028401669676
SCF:	0.00046877803126

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
26.22564830	0.00185401	0.54479145	26.22725195	0.55410439	-52.45290025

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	1.00235

Timing

Factor
Cpu	1832.27
System	6.54
Elapsed	1848.73

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)

Multipole molecular moments

Quadrupole moment

S**2

Timing