/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0

Title:	/Method_validation_structures opt_Cl2_OsIV_porph_DMF_0_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4502
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_2
Os	0.001700	-0.001600	-0.003800
Cl	-0.015300	-0.019100	2.321300
Cl	0.018500	0.015800	-2.327500
N	-0.224300	2.030500	0.009900
C	-1.414400	2.720000	0.006600
C	-1.144700	4.125400	0.018200
C	0.212500	4.276300	0.028400
C	0.784800	2.964700	0.023700
N	2.033800	0.224400	0.012800
C	2.723200	1.414400	0.026400
C	4.128600	1.144600	0.034000
C	4.279700	-0.212500	0.024900
C	2.968000	-0.784800	0.011700
N	0.227700	-2.033700	-0.016700
C	1.417700	-2.723100	-0.012800
C	1.148100	-4.128500	-0.024100
C	-0.209100	-4.279500	-0.034700
C	-0.781400	-2.967900	-0.030200
N	-2.030400	-0.227500	-0.019500
C	-2.719700	-1.417500	-0.032700
C	-4.125200	-1.147800	-0.039900
C	-4.276200	0.209400	-0.030900
C	-2.964600	0.781700	-0.018100
C	2.144900	2.678100	0.031200
C	2.681400	-2.144900	0.000100
C	-2.141600	-2.681300	-0.037700
C	-2.678000	2.141800	-0.006100
H	4.901800	1.904500	0.045000
H	5.201200	-0.783600	0.026900
H	3.530000	-2.824100	0.001500
H	1.908200	-4.901700	-0.023700
H	-0.780200	-5.201000	-0.045000
H	-2.820800	-3.529800	-0.048500
H	-4.898500	-1.907600	-0.050400
H	-5.197900	0.780400	-0.032600
H	-3.526600	2.821000	-0.006400
H	-1.904600	4.898700	0.018500
H	0.783600	5.197800	0.038500
H	2.824100	3.526600	0.041700

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	1026.00
System	4.30
Elapsed	1036.31

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-263.8186	eV
Kinetic Energy	233.8802	eV
Coulomb (Steric+OrbInt) Energy	14.1880	eV
XC Energy	-258.9968	eV
Solvation	-0.5062	eV
Dispersion Energy	-1.1858	eV
Total Bonding Energy	-276.4393	eV

Fit Test

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


Sum-of-Fragments:	0.00000000042225
Orthogonalized Fragments:	0.00028407193138
SCF:	0.00046422493982

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	26.09278777
quad-xy	0.00216668
quad-xz	0.54121592
quad-yy	26.09598646
quad-yz	0.55216577
quad-zz	-52.18877423

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00939

Timing

Factor
Cpu	747.95
System	3.20
Elapsed	753.53

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