opt_c2-lithf_0_4

ATOM INFO

Atomic coordinates [Å]

131
opt_c2-lithf_0_4_inp
C	0.000000	0.000000	0.045400
Fe	0.000000	0.000000	1.925400
Si	1.146100	-3.107000	1.462800
N	0.000000	0.000000	4.095300
O	-0.359200	1.808500	-3.868400
C	0.194700	-4.373000	0.348500
C	1.119800	-5.488700	-0.138700
H	1.966500	-5.095400	-0.715900
H	0.572700	-6.183200	-0.796600
H	1.527300	-6.079400	0.690400
C	-0.583300	-2.259700	3.412800
H	-0.520600	-3.320900	3.706200
H	-1.663500	-2.032200	3.349500
C	2.053000	-4.110200	2.797700
H	2.592100	-3.430000	3.468400
H	2.789600	-4.782000	2.341000
H	1.379500	-4.721500	3.409100
C	0.381000	2.973600	-3.451100
H	1.147700	3.201000	-4.208000
H	0.875100	2.735600	-2.504200
C	2.479200	-2.253300	0.445500
H	2.042900	-1.632900	-0.340000
H	3.160600	-2.980300	-0.011900
H	3.060500	-1.586400	1.092500
C	-0.636300	4.088200	-3.339000
H	-1.138600	4.043000	-2.366400
H	-0.183400	5.077700	-3.451500
C	-0.955200	-4.979900	1.155300
H	-0.599700	-5.527700	2.037300
H	-1.527200	-5.690700	0.537500
H	-1.650600	-4.204200	1.497600
C	-1.602400	3.736600	-4.466100
H	-2.595500	4.177400	-4.337700
H	-1.200900	4.070300	-5.430200
C	-0.392100	-3.644100	-0.857700
H	-1.033700	-2.810900	-0.556500
H	-0.991600	-4.336300	-1.471100
H	0.390200	-3.230300	-1.502700
C	-1.640300	2.219600	-4.398700
H	-2.425100	1.870100	-3.715500
H	-1.781000	1.740100	-5.374400
C	0.035800	-1.416800	4.516700
H	-0.458400	-1.537200	5.493700
H	1.083200	-1.715000	4.624900
Li	0.000000	0.000000	-3.106200
N	0.000000	0.000000	-1.129500
N	0.092200	-1.949400	2.174300
Si	-3.263700	0.561000	1.462800
C	-3.884500	2.017900	0.348500
C	-5.313300	1.774600	-0.138700
H	-5.396000	0.844700	-0.715900
H	-5.641200	2.595700	-0.796600
H	-6.028600	1.717000	0.690400
C	-1.665300	1.635000	3.412800
H	-2.615700	2.111300	3.706200
H	-0.928200	2.456800	3.349500
C	-4.586000	0.277200	2.797700
H	-4.266500	-0.529800	3.468400
H	-5.536200	-0.024900	2.341000
H	-4.778700	1.166100	3.409100
C	-3.191000	-1.020400	0.445500
H	-2.435600	-0.952800	-0.340000
H	-4.161300	-1.247000	-0.011900
H	-2.904100	-1.857200	1.092500
C	-3.835100	3.317200	1.155300
H	-4.487300	3.283200	2.037300
H	-4.164700	4.167900	0.537500
H	-2.815700	3.531600	1.497600
C	-2.959800	2.161600	-0.857700
H	-1.917500	2.300600	-0.556500
H	-3.259500	3.026900	-1.471100
H	-2.992600	1.277200	-1.502700
C	-1.244900	0.677400	4.516700
H	-1.102100	1.165600	5.493700
H	-2.026800	-0.080500	4.624900
N	-1.734300	0.894900	2.174300
Si	2.117700	2.546000	1.462800
C	3.689800	2.355100	0.348500
C	4.193500	3.714100	-0.138700
H	3.429500	4.250800	-0.715900
H	5.068500	3.587600	-0.796600
H	4.501200	4.362400	0.690400
C	2.248600	0.624700	3.412800
H	3.136300	1.209600	3.706200
H	2.591700	-0.424500	3.349500
C	2.533000	3.833000	2.797700
H	1.674400	3.959800	3.468400
H	2.746600	4.806900	2.341000
H	3.399200	3.555500	3.409100
C	0.711900	3.273700	0.445500
H	0.392700	2.585700	-0.340000
H	1.000700	4.227300	-0.011900
H	-0.156300	3.443700	1.092500
C	4.790300	1.662700	1.155300
H	5.087000	2.244500	2.037300
H	5.691900	1.522800	0.537500
H	4.466300	0.672700	1.497600
C	3.351900	1.482500	-0.857700
H	2.951100	0.510300	-0.556500
H	4.251100	1.309400	-1.471100
H	2.602400	1.953100	-1.502700
C	1.209100	0.739500	4.516700
H	1.560500	0.371600	5.493700
H	0.943700	1.795600	4.624900
N	1.642100	1.054500	2.174300
O	1.745800	-0.593200	-3.868400
C	2.384700	-1.816800	-3.451100
H	2.198300	-2.594500	-4.208000
H	1.931600	-2.125700	-2.504200
C	3.858600	-1.493100	-3.339000
H	4.070600	-1.035400	-2.366400
H	4.489100	-2.380000	-3.451500
C	4.037200	-0.480500	-4.466100
H	4.915500	0.159100	-4.337700
H	4.125500	-0.995200	-5.430200
C	2.742400	0.310700	-4.398700
H	2.832100	1.165200	-3.715500
H	2.397500	0.672400	-5.374400
O	-1.386600	-1.215400	-3.868400
C	-2.765700	-1.156800	-3.451100
H	-3.346000	-0.606600	-4.208000
H	-2.806700	-0.610000	-2.504200
C	-3.222400	-2.595100	-3.339000
H	-2.932000	-3.007600	-2.366400
H	-4.305700	-2.697700	-3.451500
C	-2.434800	-3.256100	-4.466100
H	-2.320000	-4.336500	-4.337700
H	-2.924600	-3.075200	-5.430200
C	-1.102100	-2.530400	-4.398700
H	-0.407000	-3.035300	-3.715500
H	-0.616500	-2.412500	-5.374400

JOB | SCF Converged

Timing

Factor
Cpu	12379.21
System	53.42
Elapsed	12681.65

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-499.6415	eV
Kinetic Energy	638.9267	eV
Coulomb (Steric+OrbInt) Energy	-191.9096	eV
XC Energy	-674.6448	eV
Solvation	-0.1138	eV
Dispersion Energy	-4.4370	eV
Total Bonding Energy	-731.8200	eV

Fit Test

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


Sum-of-Fragments:	0.00000000037071
Orthogonalized Fragments:	0.00073638169900
SCF:	0.00072646121602

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	-21.17818761
quad-xy	0.95179113
quad-xz	0.48410410
quad-yy	-22.38388909
quad-yz	0.67993796
quad-zz	43.56207670

S**2

	exact	expectation value
Total S2 (S squared)	3.75000	3.80500

Timing

Factor
Cpu	13758.95
System	67.41
Elapsed	13952.87

Report data

This HTML file

Title:	opt_c2-lithf_0_4_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3625
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:	4
Spin polarization:	3