moss_c2_2

Title:	moss_c2_2_3
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1615
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C18H39FeN3O
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Hyperfine or Zeeman Interaction :	== Not Default ==
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

62
moss_c2_2_3
Fe	-0.028600	-0.041200	0.535600
H	3.542200	-2.322900	1.375800
N	1.623400	-0.221300	-0.586100
N	-1.018800	-1.317600	-0.676900
N	-0.648300	1.498900	-0.580600
H	2.504200	-2.821500	0.052300
H	4.323000	0.245100	-1.230900
C	4.086200	-0.733100	-0.805900
C	-1.975800	-2.194000	0.165900
H	3.938000	-1.448500	-1.617200
H	4.962800	-1.064200	-0.242900
C	1.760200	1.153100	-1.152000
H	2.453800	1.143600	-1.998700
H	2.179100	1.787300	-0.375400
C	-1.702600	-0.470600	-1.705500
H	-2.681900	-0.883800	-1.954500
H	-1.118200	-0.513100	-2.624300
C	-1.190200	-2.851000	1.301700
H	-1.903100	-3.363400	1.952600
H	-0.670100	-2.122800	1.937500
H	-0.474500	-3.602200	0.962600
C	0.429700	1.692200	-1.611600
H	0.539900	2.752400	-1.842200
H	0.103400	1.215500	-2.534600
C	-1.882900	0.956600	-1.235900
H	-2.144700	1.584800	-2.092500
H	-2.692600	1.022500	-0.514600
C	-2.613900	-3.265100	-0.711900
H	-3.303200	-3.847300	-0.093800
H	-1.873400	-3.957800	-1.120200
H	-3.194800	-2.841900	-1.535900
C	0.088600	-2.096700	-1.296200
H	-0.259600	-2.626100	-2.189400
H	0.417500	-2.843100	-0.577700
O	0.333500	0.385900	2.019300
C	-3.045000	-1.294900	0.780200
H	-3.705500	-0.844500	0.036200
H	-2.615000	-0.503800	1.408300
H	-3.670400	-1.902900	1.438000
C	3.279900	0.321700	1.281900
H	2.476500	0.451600	2.009700
H	3.585700	1.298200	0.900200
H	4.140500	-0.088500	1.816100
C	1.240100	-1.195400	-1.677600
H	2.097200	-1.818000	-1.931500
H	1.010800	-0.618500	-2.572100
C	2.914800	-0.668300	0.182600
C	-1.930300	2.519900	1.365600
H	-2.908600	2.165200	1.034300
H	-2.105000	3.460400	1.894300
H	-1.513600	1.818800	2.092500
C	-0.964600	2.811300	0.221500
C	0.326300	3.389800	0.786000
H	0.065900	4.271500	1.376400
H	1.021700	3.724500	0.012600
H	0.829200	2.687300	1.455400
C	-1.613300	3.819400	-0.734900
H	-2.605100	3.503600	-1.065200
H	-0.997000	4.037100	-1.610900
H	-1.735000	4.755700	-0.184200
C	2.659900	-2.038400	0.797600
H	1.816100	-2.023200	1.495500

MOLECULAR INFO

Charge:	2
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)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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	-244.7907	eV
Kinetic Energy	320.2507	eV
Coulomb (Steric+OrbInt) Energy	-99.6537	eV
XC Energy	-307.4834	eV
Solvation	-6.5214	eV
Dispersion Energy	-2.1070	eV
Total Bonding Energy	-340.3055	eV

Fit Test

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


Sum-of-Fragments:	0.00000002713305
Orthogonalized Fragments:	0.00066342919713
SCF:	0.00050951880777

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	12.11226004
quad-xy	-1.77356868
quad-xz	-1.80514949
quad-yy	10.96466168
quad-yz	-1.94926724
quad-zz	-23.07692172

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.05231

Timing

Factor
Cpu	1864.66
System	6.79
Elapsed	1871.61

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing