opt_c1_0_3

Title:	opt_c1_0_3_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3631
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_3_inp
Fe	-0.606500	0.003600	0.301700
Si	-3.730600	-0.115500	-0.653100
Si	1.087200	-2.553400	-0.779400
Si	0.730100	2.853400	-0.733500
O	3.903000	0.425300	0.007700
N	-0.527600	0.075200	2.514400
N	-2.473900	0.119800	0.519000
N	0.748600	-1.463900	0.534800
N	0.638600	1.532500	0.389900
C	-3.784900	-2.947500	-0.471600
H	-3.387000	-3.055000	-1.486500
H	-4.311000	-3.883900	-0.227300
H	-2.931400	-2.851000	0.209500
C	-5.361200	-1.768100	1.039000
H	-4.601700	-1.781900	1.828600
H	-5.975900	-2.673400	1.165600
H	-6.015300	-0.904800	1.212700
C	-5.843500	-1.889100	-1.397700
H	-5.455700	-1.882200	-2.423600
H	-6.585900	-1.086500	-1.315300
H	-6.378500	-2.842000	-1.258700
C	-4.729500	-1.752900	-0.355800
C	-4.987200	1.302100	-0.645800
H	-4.485900	2.254400	-0.845800
H	-5.491600	1.386900	0.324000
H	-5.757600	1.157500	-1.412200
C	-2.918200	-0.188600	-2.351900
H	-2.524500	0.801100	-2.608400
H	-3.624000	-0.489300	-3.134800
H	-2.077800	-0.891500	-2.353700
C	-2.847500	0.532500	1.865000
H	-3.882800	0.281000	2.146200
H	-2.788100	1.633200	1.960000
C	-1.926600	-0.112300	2.895500
H	-2.131900	0.270200	3.912600
H	-2.123900	-1.190400	2.896700
C	0.365300	-1.010100	2.923000
H	0.049000	-1.457400	3.879900
H	1.366900	-0.594100	3.083000
C	0.448600	-2.068600	1.831000
H	1.212000	-2.797700	2.152000
H	-0.507500	-2.625700	1.808900
C	-0.365200	-3.626600	-1.325500
H	-0.048100	-4.371700	-2.065200
H	-1.137000	-3.001600	-1.783700
H	-0.825500	-4.157500	-0.485400
C	1.546800	-1.480500	-2.263800
H	2.488900	-0.933000	-2.143500
H	0.751500	-0.751600	-2.451400
H	1.650600	-2.102300	-3.160000
C	2.562200	-3.761200	-0.403300
C	2.092100	-4.980600	0.397600
H	1.334300	-5.557800	-0.144500
H	1.665200	-4.709900	1.369300
H	2.940600	-5.655600	0.591000
C	3.142400	-4.262700	-1.730900
H	3.581900	-3.451100	-2.321900
H	2.385400	-4.755800	-2.353700
H	3.938200	-4.999900	-1.542500
C	3.667100	-3.041100	0.371300
H	4.516400	-3.718400	0.551600
H	3.319300	-2.682400	1.347000
H	4.051800	-2.173500	-0.176900
C	-0.002900	1.408200	2.789300
H	0.394400	1.493400	3.817700
H	-0.830400	2.117800	2.697300
C	1.069500	1.773000	1.766100
H	1.372700	2.815100	1.952900
H	1.980600	1.186500	2.025100
C	0.672800	2.147300	-2.478600
H	0.595600	2.945900	-3.225200
H	-0.187200	1.479800	-2.598900
H	1.577500	1.569800	-2.698800
C	2.373100	3.778600	-0.522700
H	3.199000	3.067700	-0.414800
H	2.375800	4.427600	0.360600
H	2.576800	4.407900	-1.396700
C	-0.680300	4.165600	-0.576000
C	-2.009700	3.513100	-0.950300
H	-2.031100	3.203900	-2.002500
H	-2.843700	4.216900	-0.799900
H	-2.202000	2.621500	-0.344200
C	-0.776700	4.685000	0.859700
H	0.159200	5.142900	1.203400
H	-1.039500	3.886200	1.560900
H	-1.562200	5.453300	0.934700
C	-0.410700	5.348200	-1.509700
H	0.513500	5.877700	-1.249100
H	-1.234100	6.077200	-1.446200
H	-0.334500	5.038400	-2.559000
C	4.669700	0.650600	-1.196400
H	4.070500	1.273300	-1.870300
H	4.861300	-0.317200	-1.684100
C	5.957000	1.300800	-0.737400
H	5.814100	2.380000	-0.604800
H	6.775700	1.144300	-1.445100
C	6.182500	0.620200	0.608900
H	6.598200	-0.383900	0.464300
H	6.851100	1.177900	1.270300
C	4.773100	0.536700	1.161200
H	4.604500	-0.335500	1.803600
H	4.497300	1.446400	1.713300
Li	1.979900	0.078200	0.193600

MOLECULAR INFO

Charge:	0
Multiplicity:	3
Spin polarization:	2

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	7131.83
System	37.20
Elapsed	7226.36

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-384.1199	eV
Kinetic Energy	493.5722	eV
Coulomb (Steric+OrbInt) Energy	-147.8191	eV
XC Energy	-525.5873	eV
Solvation	-0.0910	eV
Dispersion Energy	-3.3484	eV
Total Bonding Energy	-567.3935	eV

Fit Test

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


Sum-of-Fragments:	0.00000000035385
Orthogonalized Fragments:	0.00060641592939
SCF:	0.00058056619514

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	20.88387636
quad-xy	7.67662368
quad-xz	-1.71501671
quad-yy	-21.88513961
quad-yz	1.26995291
quad-zz	1.00126325

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.35997

Timing

Factor
Cpu	6165.76
System	27.60
Elapsed	6209.88

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