/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0

Title:	/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4501
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H14ClCrN4O
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]

41
/Method_validation_structures opt_ClH2O_CrIII_porph_DMF_0_1
Cr	0.007300	-0.003100	0.020800
Cl	0.008600	-0.018500	-2.251500
N	0.583300	1.936700	0.124600
N	-0.568100	-1.936600	0.147600
N	-1.944500	0.569900	0.132900
N	1.956100	-0.572100	0.137200
O	-0.009700	0.044900	2.209700
H	-0.920100	0.191300	2.512200
H	0.475900	0.827500	2.515400
C	1.871200	2.418300	0.103600
C	3.018300	1.636500	0.085900
C	3.055900	0.246900	0.102700
C	4.253300	-0.543300	0.093300
H	5.259500	-0.139500	0.069500
C	3.865600	-1.849700	0.121400
H	4.488600	-2.737400	0.123700
C	2.431300	-1.858700	0.145200
C	1.643000	-3.003300	0.161400
C	0.255300	-3.037000	0.161900
C	-1.855200	-2.418700	0.127100
C	-3.004000	-1.639800	0.102800
C	-3.044600	-0.250200	0.108000
C	-4.241000	0.540100	0.098200
H	-5.247300	0.136200	0.082000
C	-3.853400	1.847100	0.117300
H	-4.477200	2.734100	0.119000
C	-2.419400	1.857800	0.134500
C	-1.629400	3.001800	0.143300
C	-0.241200	3.037100	0.137700
C	0.547400	4.235600	0.131400
H	0.140500	5.240800	0.142700
C	1.854600	3.852900	0.107700
H	2.739800	4.479300	0.096800
C	-1.839300	-3.854000	0.134600
H	-2.724500	-4.480500	0.123200
C	-0.532500	-4.236600	0.158100
H	-0.124800	-5.241500	0.168500
H	-2.146200	3.958100	0.148500
H	3.972200	2.157300	0.064000
H	2.159900	-3.959600	0.165700
H	-3.956500	-2.163200	0.084300

MOLECULAR INFO

Charge:	0
Multiplicity:	2
Spin polarization:	1

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	1242.94
System	12.39
Elapsed	1284.27

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-258.7831	eV
Kinetic Energy	252.5627	eV
Coulomb (Steric+OrbInt) Energy	-15.3190	eV
XC Energy	-264.4781	eV
Solvation	-0.7787	eV
Dispersion Energy	-1.0752	eV
Total Bonding Energy	-287.8713	eV

Fit Test

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


Sum-of-Fragments:	0.00000000025660
Orthogonalized Fragments:	0.00027229728087
SCF:	0.00042945087194

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	16.65388014
quad-xy	0.99080312
quad-xz	-2.26974722
quad-yy	16.59479863
quad-yz	4.89142114
quad-zz	-33.24867876

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	1.75768

Timing

Factor
Cpu	890.71
System	9.45
Elapsed	925.60

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