opt_c1_0_1

Title:	opt_c1_0_1_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3632
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C28H65FeLiN4OSi3
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]

103
opt_c1_0_1_inp
Fe	-0.617800	-0.007800	-0.326300
Si	-3.719800	0.103500	0.641800
Si	1.079400	2.554100	0.789800
Si	0.747500	-2.857700	0.720200
O	3.887800	-0.414900	0.000100
N	-0.528100	-0.068500	-2.499200
N	-2.474100	-0.132500	-0.541300
N	0.734100	1.470000	-0.526900
N	0.640300	-1.538900	-0.402200
C	-3.775000	2.936500	0.478500
H	-3.374600	3.038700	1.492800
H	-4.301600	3.874100	0.240100
H	-2.922900	2.843400	-0.205000
C	-5.356600	1.766100	-1.033200
H	-4.600000	1.785100	-1.825500
H	-5.972100	2.671900	-1.151900
H	-6.011300	0.903800	-1.209800
C	-5.829200	1.871800	1.406300
H	-5.436700	1.859200	2.430400
H	-6.571400	1.069300	1.322700
H	-6.365400	2.825100	1.275300
C	-4.719500	1.742500	0.359000
C	-4.978900	-1.311700	0.638400
H	-4.477100	-2.266500	0.824200
H	-5.495100	-1.387000	-0.326100
H	-5.740100	-1.172300	1.414900
C	-2.889900	0.169500	2.332400
H	-2.509800	-0.824800	2.590400
H	-3.582900	0.486500	3.120300
H	-2.038000	0.858600	2.322500
C	-2.851800	-0.532800	-1.889700
H	-3.885600	-0.272600	-2.168000
H	-2.796100	-1.632200	-1.998000
C	-1.924300	0.123400	-2.903600
H	-2.107600	-0.249000	-3.927800
H	-2.121000	1.201400	-2.895700
C	0.368500	1.017100	-2.911200
H	0.054000	1.454300	-3.872700
H	1.370700	0.600200	-3.062400
C	0.443900	2.078200	-1.823100
H	1.208800	2.806600	-2.140300
H	-0.512700	2.635600	-1.807500
C	-0.370100	3.625100	1.348800
H	-0.046300	4.371600	2.084200
H	-1.137000	3.000600	1.815600
H	-0.838900	4.154100	0.512300
C	1.551200	1.477300	2.267800
H	2.499800	0.942200	2.143700
H	0.764400	0.738300	2.450300
H	1.648500	2.095000	3.167700
C	2.549900	3.769000	0.414600
C	2.075100	4.988300	-0.383500
H	1.314900	5.561100	0.160000
H	1.649300	4.718500	-1.356000
H	2.920800	5.667300	-0.575100
C	3.129100	4.270300	1.742700
H	3.571500	3.459500	2.332500
H	2.371000	4.760400	2.366600
H	3.922500	5.010400	1.555000
C	3.657300	3.054200	-0.361400
H	4.504300	3.734700	-0.540400
H	3.310700	2.696100	-1.337700
H	4.044600	2.186900	0.185300
C	-0.005100	-1.400900	-2.793700
H	0.386100	-1.469000	-3.824700
H	-0.832900	-2.110500	-2.707000
C	1.070000	-1.774900	-1.777300
H	1.370200	-2.816200	-1.973300
H	1.980500	-1.187700	-2.034200
C	0.706800	-2.157100	2.468400
H	0.633400	-2.959200	3.211700
H	-0.151200	-1.488800	2.597600
H	1.613900	-1.582500	2.685500
C	2.388600	-3.783300	0.494100
H	3.215200	-3.072500	0.389200
H	2.387100	-4.425000	-0.394500
H	2.595000	-4.420300	1.362000
C	-0.664800	-4.170100	0.579900
C	-1.984500	-3.520000	0.990700
H	-1.983900	-3.226600	2.047700
H	-2.823600	-4.219300	0.846700
H	-2.185400	-2.619600	0.400400
C	-0.793300	-4.671600	-0.859600
H	0.135000	-5.124300	-1.230000
H	-1.071700	-3.863400	-1.543800
H	-1.580000	-5.439300	-0.927200
C	-0.375000	-5.363700	1.493100
H	0.539300	-5.894000	1.201000
H	-1.203000	-6.088500	1.445100
H	-0.267600	-5.065700	2.543100
C	4.666900	-0.648700	1.194500
H	4.080600	-1.287300	1.864600
H	4.852100	0.314300	1.693900
C	5.957500	-1.279100	0.717400
H	5.826600	-2.358800	0.576400
H	6.780900	-1.118900	1.418900
C	6.162600	-0.584400	-0.624800
H	6.567200	0.423700	-0.475600
H	6.831600	-1.128600	-1.297000
C	4.747100	-0.513900	-1.162500
H	4.562500	0.358400	-1.800500
H	4.476000	-1.424800	-1.714900
Li	1.959800	-0.075900	-0.174600

MOLECULAR INFO

Charge:	0
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Dielectric Constant (EPSL)	7.58000
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	10083.86
System	54.17
Elapsed	10292.64

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-384.4311	eV
Kinetic Energy	493.0795	eV
Coulomb (Steric+OrbInt) Energy	-147.1351	eV
XC Energy	-524.9930	eV
Solvation	-0.0927	eV
Dispersion Energy	-3.3527	eV
Total Bonding Energy	-566.9251	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035388
Orthogonalized Fragments:	0.00060681079277
SCF:	0.00058070581831

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	20.59260123
quad-xy	-7.55832690
quad-xz	1.74772252
quad-yy	-22.61795124
quad-yz	1.28110823
quad-zz	2.02535001

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	1.36947

Timing

Factor
Cpu	8925.69
System	49.29
Elapsed	9058.29

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing