Complex_8_HS

Title:	Complex_8_HS_s12h
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1151
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 ( S12h == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

108
Complex_8_HS_s12h
Fe	0.281500	-0.153100	-0.758100
O	-0.501400	0.602900	0.770100
O	1.574300	-0.308600	2.246800
O	1.916500	-0.844200	0.097600
N	1.049600	-0.907300	-2.674800
N	1.390300	1.553100	-1.558800
N	0.479800	3.136000	-0.132500
N	-1.507400	0.186300	-2.077400
N	-2.945200	1.108900	-0.510200
N	-0.537500	-2.187400	-0.804300
N	-2.054800	-1.851500	0.902600
C	2.247800	-0.821200	1.346900
C	2.350900	-0.254200	-2.855500
C	2.240300	1.216800	-2.553200
C	3.007200	2.135000	-3.232700
C	2.904200	3.479800	-2.850500
C	2.071100	3.839000	-1.821100
C	1.307600	2.845800	-1.155700
C	0.477900	4.359400	0.640100
C	1.391700	4.352600	1.888700
C	2.859600	4.143100	1.497200
C	0.955700	3.237600	2.848700
C	1.226100	5.717400	2.567500
C	0.112500	-0.517500	-3.742900
C	-1.314400	-0.390600	-3.280400
C	-2.343000	-0.781900	-4.110600
C	-3.654600	-0.552700	-3.678500
C	-3.879400	0.069600	-2.474200
C	-2.774600	0.457100	-1.673700
C	-4.225500	1.435600	0.074700
C	-4.109100	2.479300	1.200500
C	-5.534400	2.797000	1.668900
C	-3.303700	1.921100	2.383400
C	-3.447900	3.755500	0.663700
C	1.163400	-2.363400	-2.517300
C	-0.024700	-2.942600	-1.794300
C	-0.494200	-4.201200	-2.099900
C	-1.541800	-4.710600	-1.320500
C	-2.071100	-3.959700	-0.299400
C	-1.558800	-2.660600	-0.050400
C	-3.003500	-2.194800	1.934400
C	-2.377200	-2.611500	3.286500
C	-1.541800	-3.887500	3.126600
C	-3.534200	-2.867100	4.259000
C	-1.486700	-1.481400	3.820000
H	0.118600	0.398900	1.501600
H	0.048900	2.331600	0.312800
H	-2.135300	1.158300	0.091900
H	-1.594900	-0.954500	1.002600
H	3.052400	-0.695900	-2.145400
H	2.746600	-0.414400	-3.861900
H	3.662100	1.817300	-4.033400
H	3.482900	4.238800	-3.364600
H	1.996900	4.872200	-1.514800
H	0.734000	5.203400	-0.001900
H	-0.551100	4.535400	0.967900
H	3.009200	3.178600	1.000300
H	3.213200	4.931500	0.824400
H	3.493100	4.153600	2.390500
H	1.506500	3.311200	3.791900
H	-0.114600	3.303000	3.077400
H	1.158400	2.245300	2.435900
H	1.522300	6.532000	1.897900
H	1.848400	5.777200	3.465500
H	0.186600	5.888400	2.867700
H	0.414900	0.466900	-4.113500
H	0.183700	-1.212100	-4.583700
H	-2.130600	-1.255200	-5.060500
H	-4.493500	-0.868400	-4.288300
H	-4.887200	0.245200	-2.125400
H	-4.719500	0.532800	0.464900
H	-4.877500	1.845100	-0.702800
H	-5.515800	3.532200	2.479000
H	-6.038000	1.898900	2.041700
H	-6.137000	3.208900	0.853100
H	-2.269600	1.683000	2.117200
H	-3.767800	1.008900	2.774400
H	-3.270800	2.652200	3.197300
H	-2.441400	3.559500	0.283200
H	-4.031900	4.184700	-0.157500
H	-3.369500	4.508700	1.454100
H	2.049000	-2.562700	-1.909600
H	1.305500	-2.856200	-3.483000
H	-0.057400	-4.769800	-2.910300
H	-1.939100	-5.699200	-1.521500
H	-2.874600	-4.351300	0.307700
H	-3.673300	-2.980100	1.578800
H	-3.633300	-1.313800	2.098200
H	-0.720900	-3.741900	2.416300
H	-2.152400	-4.725800	2.774900
H	-1.100100	-4.173400	4.087000
H	-4.192800	-3.661800	3.892300
H	-3.152400	-3.172700	5.237800
H	-4.139700	-1.965500	4.401700
H	-0.608600	-1.321500	3.187100
H	-1.123100	-1.726900	4.823000
H	-2.037400	-0.536100	3.884400
C	3.561900	-1.481800	1.668600
C	4.002400	-1.530200	2.995500
C	4.354000	-2.049800	0.665000
C	5.213900	-2.136000	3.314200
H	3.384100	-1.088600	3.768100
C	5.566900	-2.655000	0.981900
H	4.017500	-2.016000	-0.363800
C	5.998500	-2.699100	2.307300
H	5.547200	-2.169400	4.345800
H	6.174400	-3.091900	0.196700
H	6.943400	-3.171000	2.555000

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	21599.99
System	416.02
Elapsed	22281.00

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-537.7057	eV
Kinetic Energy	757.5848	eV
Coulomb (Steric+OrbInt) Energy	-225.0021	eV
XC Energy	-792.8561	eV
Solvation	-1.7417	eV
Dispersion Energy	-3.2166	eV
Total Bonding Energy	-802.9373	eV

Fit Test

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


Sum-of-Fragments:	0.00002710723232
Orthogonalized Fragments:	0.00409184226746
SCF:	0.00084389097651

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	4.14890632
quad-xy	7.85748166
quad-xz	-16.11271887
quad-yy	-0.23080935
quad-yz	11.80828436
quad-zz	-3.91809697

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.75808

Timing

Factor
Cpu	9830.69
System	225.86
Elapsed	10186.59

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