opt_c1ox_1_6

Title:	opt_c1ox_1_6_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3629
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_c1ox_1_6_inp
Fe	-0.633400	0.128700	0.249400
Si	-3.780300	-0.166400	-0.680900
Si	0.984900	-2.606400	-0.910700
Si	0.843500	2.919400	-0.741400
O	3.897700	0.358200	-0.004700
N	-0.576800	0.142300	2.421200
N	-2.516200	0.228100	0.464000
N	0.540300	-1.488400	0.380500
N	0.714300	1.569600	0.387000
C	-3.784400	-2.961300	-0.213800
H	-3.401600	-3.167100	-1.218600
H	-4.303500	-3.868700	0.128800
H	-2.923400	-2.803900	0.447000
C	-5.347300	-1.636700	1.199200
H	-4.579300	-1.562900	1.977600
H	-5.949800	-2.528400	1.427800
H	-6.009500	-0.767300	1.289700
C	-5.861000	-2.002000	-1.212800
H	-5.483500	-2.091100	-2.238700
H	-6.605700	-1.198100	-1.196500
H	-6.387800	-2.938900	-0.977800
C	-4.736200	-1.765800	-0.199200
C	-4.994900	1.267500	-0.797100
H	-4.469000	2.190200	-1.063500
H	-5.517200	1.437900	0.150900
H	-5.751400	1.073000	-1.565600
C	-2.895400	-0.381300	-2.327200
H	-2.508800	0.584800	-2.672400
H	-3.566100	-0.765500	-3.103300
H	-2.054200	-1.079700	-2.251000
C	-2.840200	0.787300	1.768400
H	-3.898700	0.668300	2.034600
H	-2.651500	1.874300	1.802300
C	-1.997100	0.083800	2.824800
H	-2.131500	0.512600	3.828200
H	-2.289300	-0.970300	2.859800
C	0.209800	-1.053800	2.785000
H	-0.143800	-1.471200	3.737000
H	1.250700	-0.746600	2.931200
C	0.150300	-2.086300	1.667600
H	0.810900	-2.913700	1.958800
H	-0.865100	-2.514700	1.623500
C	-0.441500	-3.677300	-1.496800
H	-0.082300	-4.426800	-2.211700
H	-1.200700	-3.074700	-2.003200
H	-0.926200	-4.205100	-0.669300
C	1.500700	-1.490800	-2.340300
H	2.414800	-0.912900	-2.158300
H	0.701100	-0.790100	-2.604700
H	1.694400	-2.099300	-3.230100
C	2.444600	-3.765400	-0.402600
C	1.931700	-5.013500	0.326800
H	1.237500	-5.594300	-0.290100
H	1.419900	-4.779200	1.266600
H	2.777300	-5.671300	0.575500
C	3.153500	-4.219000	-1.685900
H	3.623200	-3.383500	-2.217300
H	2.470800	-4.719000	-2.383900
H	3.947800	-4.938200	-1.438400
C	3.457400	-3.038900	0.484800
H	4.293200	-3.708500	0.734200
H	3.019700	-2.704300	1.432900
H	3.886700	-2.163600	-0.014400
C	0.070500	1.417500	2.776000
H	0.462200	1.383100	3.803000
H	-0.695900	2.195300	2.739000
C	1.164100	1.750300	1.770000
H	1.518500	2.768500	1.978800
H	2.041900	1.110300	1.998700
C	0.729200	2.163500	-2.459400
H	0.665800	2.949200	-3.220300
H	-0.160600	1.532500	-2.575500
H	1.608200	1.552500	-2.690600
C	2.519300	3.748000	-0.516700
H	3.314100	2.998700	-0.444500
H	2.559800	4.369500	0.384400
H	2.736800	4.393500	-1.374800
C	-0.550600	4.228200	-0.554000
C	-1.886300	3.617700	-0.983200
H	-1.891900	3.346500	-2.045400
H	-2.704300	4.336600	-0.826700
H	-2.129400	2.716100	-0.409800
C	-0.661300	4.708300	0.894600
H	0.282500	5.117300	1.275300
H	-0.977500	3.904500	1.567200
H	-1.415700	5.505000	0.972600
C	-0.228800	5.428400	-1.451200
H	0.691400	5.937800	-1.143200
H	-1.044100	6.165000	-1.397800
H	-0.119400	5.143500	-2.504600
C	4.681800	0.504100	-1.216100
H	4.118600	1.136500	-1.911600
H	4.821100	-0.488700	-1.668600
C	5.998700	1.100300	-0.771200
H	5.916700	2.190400	-0.685000
H	6.810700	0.868500	-1.465400
C	6.181400	0.464500	0.603000
H	6.541800	-0.565900	0.504000
H	6.876900	1.013200	1.243500
C	4.770100	0.482900	1.151900
H	4.553400	-0.346700	1.835000
H	4.539600	1.432700	1.653800
Li	2.013400	-0.010300	0.151400

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)	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	2039.70
System	16.31
Elapsed	2063.36

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-382.6820	eV
Kinetic Energy	491.8889	eV
Coulomb (Steric+OrbInt) Energy	-149.8642	eV
XC Energy	-519.3657	eV
Solvation	-1.3122	eV
Dispersion Energy	-3.3607	eV
Total Bonding Energy	-564.6959	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035388
Orthogonalized Fragments:	0.00060338100558
SCF:	0.00057680854034

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	27.58743062
quad-xy	4.90127377
quad-xz	-3.22386291
quad-yy	-20.12354200
quad-yz	2.30537930
quad-zz	-7.46388862

S**2

	exact	expectation value
Total S2 (S squared)	8.75000	8.76134

Timing

Factor
Cpu	1928.40
System	17.32
Elapsed	1953.77

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