Complex_8_HS

Title:	Complex_8_HS_s12g
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1165
Program:	ADF 2013
Author:	Vlahovic, Filip
Formula:	C 40 H 57 Fe 1 N 7 O 3
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]

108
Complex_8_HS_s12g
Fe	-0.466700	-0.364600	-0.604900
O	0.578300	-0.094600	0.942400
O	-1.643200	-0.503900	2.510400
O	-2.158600	-0.796600	0.343300
N	-1.513600	-0.719500	-2.515600
N	-0.087300	-2.492100	-1.076600
N	1.800900	-2.686400	0.245900
N	1.118400	0.343100	-2.067100
N	2.768400	1.032200	-0.565300
N	-1.304500	1.641100	-1.102300
N	-0.053800	2.778300	0.467900
C	-2.467000	-0.711900	1.600700
C	-2.042500	-2.090400	-2.430300
C	-0.966200	-3.021800	-1.956700
C	-0.896600	-4.325100	-2.405500
C	0.131800	-5.134200	-1.906300
C	1.042000	-4.618400	-1.014300
C	0.930400	-3.266100	-0.601900
C	3.029200	-3.253900	0.755300
C	3.001000	-3.704000	2.230900
C	2.015600	-4.859600	2.417700
C	2.607200	-2.528100	3.130200
C	4.418600	-4.165300	2.580400
C	-0.522300	-0.601300	-3.607200
C	0.620400	0.335400	-3.323500
C	1.160300	1.073300	-4.361500
C	2.273400	1.872300	-4.090600
C	2.811400	1.888700	-2.823900
C	2.230400	1.090900	-1.807600
C	3.827900	1.921700	-0.120600
C	4.498200	1.507000	1.200200
C	5.559600	2.569200	1.506100
C	3.494200	1.463000	2.356400
C	5.176200	0.145000	1.036700
C	-2.595100	0.273600	-2.610200
C	-2.146400	1.631100	-2.155200
C	-2.629400	2.781900	-2.748400
C	-2.230000	4.010400	-2.208500
C	-1.382700	4.046100	-1.125100
C	-0.906600	2.830500	-0.573200
C	0.531700	3.882300	1.190600
C	-0.118800	4.201500	2.555300
C	-1.541000	4.730200	2.355500
C	0.746200	5.275600	3.219700
C	-0.151400	2.944200	3.430600
H	-0.037000	-0.251500	1.701400
H	1.549800	-1.754600	0.570800
H	2.179700	0.617100	0.150900
H	0.200600	1.846300	0.785100
H	-2.857000	-2.084000	-1.699700
H	-2.454700	-2.426200	-3.389400
H	-1.617100	-4.697600	-3.127900
H	0.217900	-6.170700	-2.225400
H	1.835800	-5.243400	-0.621200
H	3.333900	-4.089200	0.119100
H	3.809700	-2.491700	0.642900
H	0.997800	-4.568200	2.128900
H	2.304800	-5.730800	1.815200
H	1.986800	-5.174200	3.468700
H	2.638800	-2.826300	4.185600
H	3.292700	-1.680300	3.001400
H	1.589700	-2.176300	2.917600
H	4.736000	-4.998400	1.939500
H	4.466100	-4.505400	3.622100
H	5.144600	-3.350300	2.459600
H	-0.088200	-1.595600	-3.763900
H	-1.017700	-0.321100	-4.544300
H	0.717600	1.033800	-5.352600
H	2.711800	2.488800	-4.872600
H	3.665900	2.517700	-2.603400
H	3.445800	2.952400	-0.026400
H	4.608700	1.944500	-0.889000
H	6.085100	2.324700	2.437000
H	5.107500	3.562100	1.626600
H	6.305600	2.630900	0.703700
H	2.680900	0.746200	2.190500
H	3.045800	2.450100	2.523900
H	3.999600	1.172100	3.285600
H	4.449700	-0.628900	0.769800
H	5.936700	0.173900	0.245800
H	5.665500	-0.160500	1.969900
H	-3.395400	-0.057500	-1.939600
H	-3.010500	0.316300	-3.624300
H	-3.299300	2.723900	-3.601400
H	-2.588100	4.941500	-2.642600
H	-1.079500	4.995300	-0.697300
H	0.533100	4.778200	0.562400
H	1.585000	3.629800	1.362500
H	-2.173800	3.992600	1.846500
H	-1.543800	5.651900	1.758700
H	-2.005900	4.955500	3.323800
H	0.807100	6.179300	2.598800
H	0.324400	5.562900	4.190600
H	1.769000	4.915100	3.393200
H	-0.784800	2.160500	2.995600
H	-0.556700	3.182700	4.422000
H	0.853800	2.526800	3.573300
C	-3.924700	-0.883400	1.911100
C	-4.371700	-0.772400	3.233300
C	-4.851800	-1.148000	0.895300
C	-5.722400	-0.923600	3.533000
H	-3.648100	-0.564500	4.018200
C	-6.201900	-1.300800	1.194600
H	-4.506800	-1.236100	-0.131300
C	-6.639400	-1.188100	2.514600
H	-6.062800	-0.834600	4.562900
H	-6.914500	-1.507300	0.398400
H	-7.695900	-1.306500	2.749600

MOLECULAR INFO

Charge:	1
Multiplicity:	6
Spin polarization:	5

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
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

Timing

Factor
Cpu	3952.62
System	51.13
Elapsed	4016.42

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-516.7660	eV
Kinetic Energy	548.7692	eV
Coulomb (Steric+OrbInt) Energy	-82.8223	eV
XC Energy	-608.9860	eV
Solvation	-1.8179	eV
Dispersion Energy	-3.3321	eV
Total Bonding Energy	-664.9551	eV

Fit Test

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


Sum-of-Fragments:	0.00002773854981
Orthogonalized Fragments:	0.00380756060835
SCF:	0.00089944824821

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	1.33682073
quad-xy	2.85562861
quad-xz	19.67476579
quad-yy	8.88619185
quad-yz	6.13623337
quad-zz	-10.22301258

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.75662

Timing

Factor
Cpu	3027.41
System	63.25
Elapsed	3095.00

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

JOB | SCF Converged

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing

Input file