opt_c2_-1_2

Title:	opt_c2_-1_2_inp
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3623
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C25H57FeN5Si3
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]

91
opt_c2_-1_2_inp
H	2.960400	-1.354600	-0.512500
H	2.012000	-1.609000	-1.975100
C	2.197000	0.843600	2.028500
H	3.017500	1.522700	2.311100
H	2.639800	-0.167800	2.023100
C	1.124600	0.912600	3.103300
H	1.498000	0.611900	4.096900
H	0.777800	1.949100	3.172700
C	3.729000	2.278000	-1.167500
C	2.082900	-3.903400	1.276600
H	2.852500	-4.527600	0.807200
H	1.449900	-4.559300	1.885000
H	2.588500	-3.201200	1.950400
C	1.129800	-5.422700	-1.490100
H	0.609200	-6.142600	-2.142400
H	1.463500	-5.971500	-0.601300
H	2.023900	-5.084600	-2.029400
C	-0.295100	-3.606200	-2.425400
H	0.537800	-3.281500	-3.059900
H	-0.906800	-2.723000	-2.223000
H	-0.900000	-4.320200	-3.008200
C	3.374300	1.476800	-2.420500
H	4.285400	1.240800	-2.993900
H	2.700800	2.035500	-3.080800
H	2.871000	0.538000	-2.173200
C	4.748400	1.490500	-0.342000
H	4.350700	0.513400	-0.045900
H	5.041300	2.023500	0.571900
H	5.665400	1.314700	-0.926700
C	0.778800	3.283800	-1.178300
H	1.090800	4.248400	-1.596900
H	-0.119300	3.439400	-0.568700
H	0.507800	2.603900	-1.989200
C	4.342300	3.616500	-1.583500
H	5.224900	3.451300	-2.222400
H	4.670600	4.206900	-0.719700
H	3.636100	4.229300	-2.158100
C	2.552700	3.908500	1.173700
H	3.468100	3.709900	1.742200
H	1.726600	4.010800	1.888100
H	2.678600	4.872900	0.667800
C	-0.997400	-4.798200	-0.352500
H	-1.553500	-5.534100	-0.955400
H	-1.692200	-3.994700	-0.084300
H	-0.692700	-5.300600	0.574900
N	0.029400	0.058800	-2.538500
H	3.183000	-2.854400	-1.451100
Fe	0.033400	0.089400	0.467400
Si	-3.236600	0.328000	-0.091100
C	2.447900	-2.115100	-1.111300
C	0.037100	0.079400	-1.356300
Si	1.128100	-2.939700	-0.061400
Si	2.140400	2.560100	-0.103500
N	-1.745800	0.728900	0.689300
N	1.601000	1.133600	0.733600
N	0.061400	-1.800000	0.692500
N	-0.010500	0.080200	2.687100
C	-3.914600	1.808600	-1.138900
C	-1.808900	1.497100	1.916800
H	-2.823400	1.854700	2.155400
H	-1.180200	2.405200	1.849600
C	-1.313400	0.643300	3.070300
H	-1.237800	1.202500	4.016600
H	-2.019000	-0.179500	3.221800
C	-3.063200	-1.181000	-1.187900
H	-2.375900	-0.984500	-2.014100
H	-4.037400	-1.490400	-1.583600
H	-2.638300	-2.001400	-0.601000
C	-5.333900	1.518100	-1.629500
H	-5.379800	0.601500	-2.231300
H	-5.698000	2.342700	-2.263700
H	-6.042800	1.408300	-0.799700
C	-4.568500	-0.106900	1.198000
H	-5.481200	-0.460300	0.703200
H	-4.845100	0.735600	1.842300
H	-4.202200	-0.916100	1.842000
C	0.201700	-4.259300	-1.135100
C	-0.516400	-2.169000	1.967600
H	-0.384300	-3.234200	2.214700
H	-1.607000	-1.997300	1.965800
C	0.119800	-1.331600	3.067800
H	-0.322400	-1.515200	4.062000
H	1.184900	-1.579100	3.119300
C	-3.925700	3.081000	-0.290300
H	-2.916200	3.341700	0.047700
H	-4.564300	2.983400	0.597300
H	-4.310100	3.930900	-0.877200
C	-2.996100	2.031500	-2.340800
H	-2.997200	1.171900	-3.020800
H	-1.958900	2.188400	-2.029000
H	-3.324700	2.913400	-2.914800

MOLECULAR INFO

Charge:	-1
Multiplicity:	2
Spin polarization:	1

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	17746.82
System	28.30
Elapsed	17763.60

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-344.6601	eV
Kinetic Energy	447.0925	eV
Coulomb (Steric+OrbInt) Energy	-136.5429	eV
XC Energy	-473.3031	eV
Solvation	-1.4277	eV
Dispersion Energy	-3.0060	eV
Total Bonding Energy	-511.8472	eV

Fit Test

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


Sum-of-Fragments:	0.00000000034921
Orthogonalized Fragments:	0.00058309934317
SCF:	0.00052100239530

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	-3.10060085
quad-xy	-0.29657817
quad-xz	-0.00485157
quad-yy	-1.81126307
quad-yz	0.90248248
quad-zz	4.91186391

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.76533

Timing

Factor
Cpu	9183.57
System	15.06
Elapsed	9193.06

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