opt_c2-bu4nOX_1_1

ATOM INFO

Atomic coordinates [Å]

144
opt_c2-bu4nOX_1_1_inp
C	-5.130200	0.915000	-0.474700
H	-5.166600	1.914800	-0.031400
H	-6.145700	0.656900	-0.808100
C	-4.134800	0.915900	-1.620500
H	-4.180700	-0.047200	-2.151400
H	-4.420600	1.681700	-2.352000
C	-5.044000	-1.417100	0.302700
H	-5.278900	-1.538600	-0.759100
H	-5.943200	-1.678200	0.879000
C	-3.862300	-2.302400	0.653200
H	-3.693900	-2.282600	1.740600
H	-4.098100	-3.343200	0.400100
C	-4.826700	0.426600	1.917800
H	-4.848000	-0.449300	2.573400
H	-5.778200	0.963500	2.041400
C	-3.631600	1.288600	2.280600
H	-3.668800	2.230400	1.712400
H	-3.690900	1.569500	3.339400
C	-3.296300	3.962400	-1.734500
H	-2.804000	4.938600	-1.811300
H	-3.915300	3.976500	-0.830100
H	-3.957900	3.857500	-2.600200
C	-0.769200	3.210400	-0.297900
H	0.070200	2.526600	-0.170600
H	-1.288000	3.288000	0.662800
H	-0.389100	4.204000	-0.559600
C	-1.104100	2.452800	-3.321600
C	-2.050900	1.789600	-4.325300
H	-1.568100	1.720500	-5.311500
H	-2.979900	2.357300	-4.458900
H	-2.319100	0.772100	-4.020900
C	-0.742500	3.855700	-3.823300
H	-0.078100	4.384300	-3.128200
H	-1.627700	4.481200	-3.983900
H	-0.214000	3.783100	-4.785700
C	0.175100	1.621600	-3.211000
H	0.640300	1.514600	-4.202700
H	-0.014600	0.621700	-2.815900
H	0.910700	2.095700	-2.552300
C	-2.516100	-0.294100	4.785000
H	-3.265500	-1.022900	4.455900
H	-3.039300	0.560100	5.226600
H	-1.924000	-0.765200	5.577900
C	-0.332300	-1.359000	3.007200
H	0.384400	-1.176300	2.206500
H	-0.976900	-2.189600	2.703700
H	0.209800	-1.656700	3.911900
C	-0.238900	1.623100	3.899200
C	-1.033200	2.930700	3.907100
H	-0.393500	3.761300	4.240900
H	-1.892200	2.889400	4.588300
H	-1.406600	3.184800	2.909500
C	0.287700	1.346300	5.311800
H	0.844600	0.402600	5.368100
H	-0.517500	1.306100	6.053900
H	0.975700	2.148600	5.618000
C	0.947800	1.756200	2.943400
H	1.591700	0.869200	2.970300
H	1.564700	2.622100	3.227500
H	0.626600	1.892700	1.907800
C	-1.034800	-2.007900	-2.567800
H	-0.111000	-1.559100	-2.201200
H	-1.669300	-1.205500	-2.957300
H	-0.799200	-2.688900	-3.392900
C	-3.398000	-3.801700	-2.101200
H	-3.011000	-4.338300	-2.974900
H	-4.125500	-3.065700	-2.462400
H	-3.927200	-4.527700	-1.475700
C	-0.837500	-4.268800	-0.411000
C	0.504600	-3.656600	-0.008800
H	1.123800	-4.403200	0.511600
H	0.380300	-2.797400	0.653500
H	1.068300	-3.313300	-0.882200
C	-1.521500	-4.844500	0.830900
H	-0.891300	-5.625600	1.281700
H	-2.489700	-5.304400	0.597000
H	-1.689300	-4.077800	1.594900
C	-0.591000	-5.398200	-1.417300
H	0.094800	-6.141900	-0.984500
H	-0.130600	-5.034500	-2.344500
H	-1.514800	-5.922900	-1.685600
C	-0.575000	-0.047800	0.004900
N	-4.641900	-0.027200	0.536300
N	-2.783300	1.120300	-1.096100
N	-2.394700	0.573200	1.960500
N	-2.663900	-1.817500	-0.034800
N	0.588800	-0.042500	-0.158700
Si	-1.965600	2.624500	-1.608900
Si	-1.362200	0.158300	3.358100
Si	-1.956400	-2.937400	-1.235200
Fe	-2.393500	-0.041900	0.247600
C	3.687200	-0.598000	0.756000
H	3.762100	0.104700	1.590400
H	2.637700	-0.622000	0.448100
C	4.162400	-1.968100	1.193400
H	5.220500	-1.957800	1.481500
H	4.058900	-2.696100	0.379300
C	3.330400	-2.446400	2.379700
H	3.436800	-1.734400	3.210100
H	2.270000	-2.435900	2.103000
C	3.716800	-3.840900	2.842300
H	3.577600	-4.575400	2.039400
H	3.102500	-4.157300	3.692200
H	4.767400	-3.883000	3.154100
C	4.576200	-0.879700	-1.578500
H	5.121700	-0.321200	-2.342700
H	5.223100	-1.696600	-1.248100
C	3.289900	-1.427100	-2.162000
H	2.672000	-0.622800	-2.576400
H	2.683600	-1.911100	-1.389700
C	3.610400	-2.432800	-3.264000
H	4.220900	-1.944000	-4.035900
H	4.230700	-3.240200	-2.849700
C	2.363400	-3.025300	-3.900700
H	2.625400	-3.720400	-4.705300
H	1.722100	-2.243900	-4.324900
H	1.765300	-3.576200	-3.165800
C	3.677800	1.290100	-0.834200
H	4.174100	1.642200	-1.742800
H	2.679000	0.934700	-1.097500
C	3.549400	2.409400	0.178500
H	4.514000	2.667900	0.631200
H	2.883000	2.104000	0.991800
C	2.978600	3.654400	-0.495500
H	3.694900	4.019900	-1.244300
H	2.070600	3.384200	-1.049200
C	2.653300	4.760000	0.494700
H	1.894500	4.431300	1.214300
H	2.264600	5.645900	-0.018800
H	3.542800	5.063800	1.059600
C	5.843200	0.409900	0.094900
H	5.710000	0.914000	1.055200
H	6.339600	-0.542500	0.295500
C	6.697800	1.256000	-0.825800
H	6.206500	2.210200	-1.050500
H	6.867600	0.750500	-1.783400
C	8.046500	1.541600	-0.171800
H	8.546100	0.591400	0.061800
H	7.882000	2.047400	0.789800
C	8.948600	2.393200	-1.050400
H	9.905900	2.591100	-0.556900
H	8.483200	3.360200	-1.276900
H	9.160300	1.893600	-2.003400
N	4.447500	0.056600	-0.390300

JOB | SCF Converged

Timing

Factor
Cpu	6931.07
System	43.04
Elapsed	6995.03

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-533.5923	eV
Kinetic Energy	694.4593	eV
Coulomb (Steric+OrbInt) Energy	-228.0972	eV
XC Energy	-722.0239	eV
Solvation	-1.2492	eV
Dispersion Energy	-4.8087	eV
Total Bonding Energy	-795.3121	eV

Fit Test

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


Sum-of-Fragments:	0.00000000036438
Orthogonalized Fragments:	0.00075329128774
SCF:	0.00078162281256

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	95.82147957
quad-xy	3.78115925
quad-xz	-14.15562980
quad-yy	-47.13632762
quad-yz	0.26726635
quad-zz	-48.68515195

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	5094.32
System	37.44
Elapsed	5150.58

Report data

This HTML file

Title:	opt_c2-bu4nOX_1_1_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3638
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C41H93FeN6Si3
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:	1
Multiplicity:	1
Spin polarization:	0