Complex_8_HS

Title:	Complex_8_HS_pbe
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1179
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 ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

108
Complex_8_HS_pbe
Fe	-0.245700	0.281100	-0.770600
O	0.228800	-0.665700	0.788800
O	-1.743400	0.415900	2.167800
O	-1.862700	1.136100	0.030000
N	-0.751900	1.320400	-2.661400
N	-1.525300	-1.134200	-1.814100
N	-0.933100	-2.933800	-0.474100
N	1.557500	-0.201200	-1.958300
N	2.697300	-1.446400	-0.347900
N	0.813100	2.192800	-0.582800
N	2.149000	1.448700	1.150800
C	-2.298300	1.070000	1.254200
C	-2.116600	0.882500	-3.018500
C	-2.237400	-0.607700	-2.843500
C	-3.063000	-1.364000	-3.653700
C	-3.185700	-2.735800	-3.369800
C	-2.499400	-3.287100	-2.309100
C	-1.652300	-2.463900	-1.517600
C	-1.058400	-4.250500	0.129900
C	-2.029600	-4.313500	1.330500
C	-3.464600	-4.015700	0.880900
C	-1.599600	-3.299800	2.399600
C	-1.946400	-5.735100	1.898400
C	0.228800	0.889300	-3.690700
C	1.567600	0.480000	-3.131700
C	2.720100	0.722800	-3.859500
C	3.936800	0.240600	-3.353100
C	3.954300	-0.472800	-2.172200
C	2.735700	-0.706200	-1.479700
C	3.891600	-1.975500	0.296700
C	3.573100	-3.031700	1.367000
C	4.917100	-3.512900	1.929000
C	2.740600	-2.431600	2.508400
C	2.831600	-4.211500	0.726900
C	-0.691300	2.771600	-2.381800
C	0.502100	3.107900	-1.529200
C	1.186800	4.301600	-1.677300
C	2.234600	4.571300	-0.779300
C	2.568400	3.652700	0.194700
C	1.850300	2.428600	0.273000
C	3.159700	1.479900	2.189900
C	2.622100	1.859000	3.587800
C	2.131200	3.311300	3.587000
C	3.781900	1.698100	4.576900
C	1.470800	0.920800	3.976300
H	-0.455000	-0.374000	1.478000
H	-0.459800	-2.217200	0.095000
H	1.838700	-1.388700	0.206300
H	1.517800	0.638300	1.153300
H	-2.807300	1.373400	-2.319700
H	-2.385800	1.180600	-4.041700
H	-3.599000	-0.896800	-4.477700
H	-3.827700	-3.367100	-3.983300
H	-2.603100	-4.342400	-2.072800
H	-1.355800	-4.983600	-0.630000
H	-0.059600	-4.545600	0.483500
H	-3.539400	-3.009900	0.439700
H	-3.803700	-4.751100	0.134200
H	-4.145300	-4.060500	1.745500
H	-2.233900	-3.407000	3.293200
H	-0.551300	-3.464800	2.698800
H	-1.700400	-2.265300	2.038200
H	-2.236800	-6.478300	1.138800
H	-2.623800	-5.837800	2.759600
H	-0.922400	-5.963600	2.234900
H	-0.194900	0.007400	-4.195000
H	0.355500	1.673300	-4.451800
H	2.668200	1.278100	-4.794200
H	4.868700	0.433200	-3.884000
H	4.889800	-0.841200	-1.760000
H	4.482900	-1.159200	0.753000
H	4.523400	-2.448800	-0.469600
H	4.749000	-4.277800	2.701800
H	5.470900	-2.677100	2.384500
H	5.538500	-3.952000	1.133300
H	1.762800	-2.057400	2.167700
H	3.283000	-1.598500	2.983100
H	2.557700	-3.197400	3.277500
H	1.900000	-3.875700	0.248000
H	3.456900	-4.687700	-0.044500
H	2.582600	-4.965100	1.489500
H	-1.599700	3.027100	-1.818200
H	-0.685700	3.356800	-3.313100
H	0.904900	5.003000	-2.460300
H	2.790700	5.505600	-0.851700
H	3.371800	3.854800	0.897900
H	3.970300	2.163200	1.904400
H	3.594500	0.470100	2.247200
H	1.325200	3.452300	2.850400
H	2.952900	4.003200	3.342400
H	1.738200	3.577500	4.580600
H	4.626500	2.349200	4.300200
H	3.454400	1.968600	5.592200
H	4.138200	0.655500	4.595900
H	0.612800	1.032300	3.295400
H	1.127000	1.155200	4.995600
H	1.796400	-0.131000	3.955100
C	-3.552200	1.845800	1.533000
C	-4.085200	1.861900	2.831300
C	-4.200200	2.554400	0.508500
C	-5.251600	2.579400	3.100500
H	-3.570700	1.306800	3.615400
C	-5.367700	3.269400	0.777900
H	-3.780800	2.537400	-0.496800
C	-5.894200	3.281900	2.074300
H	-5.662900	2.591800	4.109900
H	-5.867900	3.816800	-0.021000
H	-6.806400	3.840900	2.285400

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	547.10
System	18.91
Elapsed	571.45

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-516.1530	eV
Kinetic Energy	583.4544	eV
Coulomb (Steric+OrbInt) Energy	-118.6363	eV
XC Energy	-602.9111	eV
Solvation	-1.7163	eV
Dispersion Energy	-4.4940	eV
Total Bonding Energy	-660.4564	eV

Fit Test

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


Sum-of-Fragments:	0.00002774274186
Orthogonalized Fragments:	0.00373437536191
SCF:	0.00082000141077

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	6.59140055
quad-xy	4.63554545
quad-xz	15.01131740
quad-yy	-1.37174226
quad-yz	-13.09185468
quad-zz	-5.21965829

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.75615

Timing

Factor
Cpu	565.36
System	64.85
Elapsed	634.53

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