opt_c2-lithf_0_2

ATOM INFO

Atomic coordinates [Å]

131
opt_c2-lithf_0_2_inp
C	0.000000	0.000000	-0.136700
Fe	0.000000	0.000000	-1.947800
Si	-1.329800	2.980700	-1.397800
N	0.000000	0.000000	-4.161600
O	1.018500	-1.515800	3.840000
C	-2.949200	3.164600	-0.353700
C	-3.175100	4.624000	0.044900
H	-2.331700	5.027200	0.620200
H	-4.072800	4.714100	0.677600
H	-3.324000	5.272200	-0.826600
C	-1.913400	1.296100	-3.458100
H	-2.548300	2.158000	-3.716900
H	-2.591000	0.424200	-3.431800
C	-1.341000	4.371900	-2.693200
H	-0.491500	4.249800	-3.376100
H	-1.232900	5.343700	-2.196900
H	-2.256000	4.407100	-3.294900
C	2.388500	-1.809200	3.514000
H	3.040200	-1.483800	4.341000
H	2.644200	-1.241900	2.614800
C	0.172200	3.307100	-0.319600
H	0.289300	2.535400	0.443000
H	0.102600	4.288700	0.164000
H	1.073300	3.287600	-0.943000
C	2.444100	-3.308200	3.323800
H	2.084900	-3.570300	2.322500
H	3.454100	-3.709700	3.449300
C	-4.139800	2.674400	-1.179900
H	-4.271300	3.253000	-2.103200
H	-5.072700	2.766200	-0.601100
H	-4.022400	1.620600	-1.457700
C	1.470100	-3.785500	4.397200
H	1.052900	-4.775600	4.190500
H	1.969100	-3.822700	5.372400
C	-2.845200	2.313100	0.909000
H	-2.611900	1.268500	0.685200
H	-3.791600	2.342800	1.472700
H	-2.058200	2.681500	1.575100
C	0.397900	-2.703800	4.383600
H	-0.439900	-2.975300	3.730700
H	0.006100	-2.471800	5.381500
C	-0.890000	1.098500	-4.562000
H	-1.349300	0.897700	-5.543700
H	-0.293900	2.012700	-4.648400
Li	0.000000	0.000000	3.001800
N	0.000000	0.000000	1.047200
N	-1.221900	1.440600	-2.190200
Si	-1.916400	-2.641900	-1.397800
C	-1.266000	-4.136400	-0.353700
C	-2.416900	-5.061700	0.044900
H	-3.187800	-4.532900	0.620200
H	-2.046200	-5.884200	0.677600
H	-2.903800	-5.514700	-0.826600
C	-0.165800	-2.305100	-3.458100
H	-0.594700	-3.285900	-3.716900
H	0.928100	-2.455900	-3.431800
C	-3.115700	-3.347300	-2.693200
H	-3.434600	-2.550500	-3.376100
H	-4.011300	-3.739500	-2.196900
H	-2.688700	-4.157300	-3.294900
C	-2.950100	-1.504400	-0.319600
H	-2.340400	-1.017200	0.443000
H	-3.765400	-2.055500	0.164000
H	-3.383800	-0.714300	-0.943000
C	-0.246100	-4.922400	-1.179900
H	-0.681500	-5.325500	-2.103200
H	0.140800	-5.776200	-0.601100
H	0.607700	-4.293800	-1.457700
C	-0.580600	-3.620500	0.909000
H	0.207400	-2.896200	0.685200
H	-0.133200	-4.455100	1.472700
H	-1.293200	-3.123200	1.575100
C	-0.506300	-1.320000	-4.562000
H	-0.102800	-1.617400	-5.543700
H	-1.596100	-1.260900	-4.648400
N	-0.636700	-1.778500	-2.190200
Si	3.246200	-0.338700	-1.397800
C	4.215200	0.971800	-0.353700
C	5.592000	0.437700	0.044900
H	5.519500	-0.494300	0.620200
H	6.119000	1.170100	0.677600
H	6.227800	0.242500	-0.826600
C	2.079100	1.009000	-3.458100
H	3.143000	1.127900	-3.716900
H	1.662800	2.031800	-3.431800
C	4.456700	-1.024700	-2.693200
H	3.926200	-1.699200	-3.376100
H	5.244200	-1.604100	-2.196900
H	4.944700	-0.249800	-3.294900
C	2.777900	-1.802700	-0.319600
H	2.051100	-1.518300	0.443000
H	3.662800	-2.233200	0.164000
H	2.310500	-2.573300	-0.943000
C	4.386000	2.248000	-1.179900
H	4.952800	2.072600	-2.103200
H	4.932000	3.010000	-0.601100
H	3.414700	2.673200	-1.457700
C	3.425800	1.307400	0.909000
H	2.404400	1.627700	0.685200
H	3.924800	2.112200	1.472700
H	3.351300	0.441700	1.575100
C	1.396300	0.221500	-4.562000
H	1.452100	0.719700	-5.543700
H	1.890000	-0.751800	-4.648400
N	1.858500	0.337900	-2.190200
O	0.803500	1.639900	3.840000
C	0.372600	2.973100	3.514000
H	-0.235100	3.374800	4.341000
H	-0.246600	2.910900	2.614800
C	1.643000	3.770800	3.323800
H	2.049500	3.590700	2.322500
H	1.485700	4.846200	3.449300
C	2.543300	3.165900	4.397200
H	3.609300	3.299600	4.190500
H	2.326000	3.616600	5.372400
C	2.142600	1.696500	4.383600
H	2.796600	1.106700	3.730700
H	2.137600	1.241200	5.381500
O	-1.821900	-0.124100	3.840000
C	-2.761100	-1.163900	3.514000
H	-2.805100	-1.891000	4.341000
H	-2.397600	-1.669000	2.614800
C	-4.087100	-0.462500	3.323800
H	-4.134400	-0.020500	2.322500
H	-4.939700	-1.136500	3.449300
C	-4.013400	0.619600	4.397200
H	-4.662200	1.476000	4.190500
H	-4.295100	0.206000	5.372400
C	-2.540500	1.007300	4.383600
H	-2.356700	1.868600	3.730700
H	-2.143700	1.230600	5.381500

JOB | SCF Converged

Timing

Factor
Cpu	17773.98
System	70.20
Elapsed	17879.44

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-502.1562	eV
Kinetic Energy	637.9949	eV
Coulomb (Steric+OrbInt) Energy	-189.0829	eV
XC Energy	-674.0922	eV
Solvation	-0.0895	eV
Dispersion Energy	-4.4835	eV
Total Bonding Energy	-731.9094	eV

Fit Test

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


Sum-of-Fragments:	0.00000000037078
Orthogonalized Fragments:	0.00074168864562
SCF:	0.00072632912045

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	-20.10234977
quad-xy	-0.17931825
quad-xz	-0.14202702
quad-yy	-19.78449289
quad-yz	0.70317703
quad-zz	39.88684267

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.77002

Timing

Factor
Cpu	12535.38
System	46.75
Elapsed	12591.49

Report data

This HTML file

Title:	opt_c2-lithf_0_2_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3626
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C37H81FeLiN5O3Si3
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

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

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

Charge:	0
Multiplicity:	2
Spin polarization:	1