Complex_8_HS

Title:	Complex_8_HS_lda
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1192
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 ( VWN )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

108
Complex_8_HS_lda
Fe	0.354500	-0.133900	-0.813700
O	-0.444000	0.392400	0.770100
O	1.457500	-0.296000	2.193900
O	2.029100	-0.748900	0.076600
N	1.299700	-0.693600	-2.688200
N	1.365800	1.636200	-1.390100
N	0.238100	2.967600	0.110700
N	-1.318600	0.143700	-2.100900
N	-2.843400	0.787300	-0.486600
N	-0.191200	-2.192900	-0.995700
N	-1.751500	-2.065700	0.678600
C	2.273900	-0.700000	1.330500
C	2.536500	0.067000	-2.760300
C	2.287900	1.475200	-2.354200
C	2.994400	2.520400	-2.892900
C	2.762700	3.796100	-2.378800
C	1.857800	3.975100	-1.369600
C	1.144700	2.867900	-0.866800
C	-0.054300	4.150200	0.863000
C	0.666300	4.243400	2.204400
C	2.157800	4.380600	1.992300
C	0.373700	3.004900	3.024700
C	0.129500	5.466800	2.913000
C	0.380000	-0.299100	-3.753300
C	-1.053700	-0.272800	-3.349700
C	-2.036500	-0.573700	-4.261100
C	-3.363800	-0.433400	-3.864700
C	-3.657600	0.008800	-2.603100
C	-2.607400	0.315800	-1.716100
C	-4.160200	0.939700	0.058900
C	-4.181700	1.856400	1.269400
C	-5.610500	1.923800	1.759500
C	-3.303300	1.307600	2.375400
C	-3.715500	3.236400	0.859900
C	1.538600	-2.127200	-2.636200
C	0.402300	-2.845500	-2.002500
C	0.041700	-4.116100	-2.381200
C	-0.969600	-4.746300	-1.658200
C	-1.575900	-4.100400	-0.614200
C	-1.183900	-2.785600	-0.293700
C	-2.808400	-2.484200	1.544000
C	-2.345300	-2.944000	2.922800
C	-1.537400	-4.216300	2.793500
C	-3.583000	-3.196900	3.752500
C	-1.503700	-1.861100	3.564300
H	0.290200	0.144000	1.505700
H	-0.129700	2.058200	0.469500
H	-2.034000	0.799400	0.162200
H	-1.337400	-1.125400	0.841600
H	3.239900	-0.385000	-2.039400
H	2.995500	0.018000	-3.762800
H	3.717500	2.340700	-3.690800
H	3.307500	4.655900	-2.776400
H	1.684700	4.965100	-0.945300
H	0.164000	5.046100	0.259600
H	-1.141400	4.168300	1.062300
H	2.562300	3.519600	1.431300
H	2.397700	5.302500	1.434100
H	2.679400	4.423700	2.963800
H	0.809300	3.107300	4.033000
H	-0.715500	2.850500	3.137800
H	0.806100	2.096400	2.568200
H	0.307000	6.380200	2.319000
H	0.626300	5.592400	3.889400
H	-0.956300	5.376400	3.090800
H	0.650500	0.731500	-4.050700
H	0.518500	-0.936700	-4.644500
H	-1.767900	-0.914600	-5.262900
H	-4.173400	-0.684100	-4.554500
H	-4.691200	0.109400	-2.269500
H	-4.594300	-0.044900	0.338800
H	-4.824900	1.374300	-0.709000
H	-5.681900	2.588400	2.636300
H	-5.973400	0.925300	2.057800
H	-6.279700	2.316700	0.975300
H	-2.241700	1.213000	2.079500
H	-3.657100	0.309900	2.695000
H	-3.344200	1.971500	3.255800
H	-2.711800	3.194000	0.401900
H	-4.404200	3.676400	0.118200
H	-3.673200	3.908900	1.733400
H	2.431100	-2.281000	-2.004200
H	1.760000	-2.538100	-3.637400
H	0.545700	-4.605100	-3.217000
H	-1.280800	-5.760600	-1.919900
H	-2.358500	-4.588400	-0.030600
H	-3.397000	-3.284500	1.064700
H	-3.495300	-1.626300	1.679200
H	-0.658900	-4.064600	2.142200
H	-2.147300	-5.033500	2.369800
H	-1.172500	-4.540600	3.783000
H	-4.225400	-3.963700	3.285500
H	-3.305300	-3.551000	4.759100
H	-4.177200	-2.273400	3.869300
H	-0.578600	-1.665000	2.992200
H	-1.208600	-2.164800	4.582900
H	-2.065100	-0.912700	3.641300
C	3.612300	-1.149200	1.762900
C	3.952000	-1.103500	3.109900
C	4.532900	-1.608600	0.827900
C	5.207600	-1.514600	3.518300
H	3.207600	-0.736900	3.822000
C	5.788000	-2.019000	1.237400
H	4.242800	-1.637300	-0.226600
C	6.125200	-1.971100	2.582500
H	5.478000	-1.479200	4.576500
H	6.512800	-2.380000	0.503700
H	7.118000	-2.294800	2.906200

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	715.84
System	54.29
Elapsed	877.38

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-538.6830	eV
Kinetic Energy	682.8397	eV
Coulomb (Steric+OrbInt) Energy	-176.9506	eV
XC Energy	-668.5641	eV
Solvation	-1.7065	eV
Total Bonding Energy	-703.0645	eV

Fit Test

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


Sum-of-Fragments:	0.00002801611225
Orthogonalized Fragments:	0.00380318937232
SCF:	0.00077675957662

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	8.31730828
quad-xy	5.37165060
quad-xz	-12.13986302
quad-yy	-5.86932862
quad-yz	10.87879028
quad-zz	-2.44797967

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.75621

Timing

Factor
Cpu	707.19
System	33.20
Elapsed	810.41

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