/dicopper diCu_DaltB

Title:	/dicopper diCu_DaltB_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3547
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C36H36Cu2N10O2
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]

86
/dicopper diCu_DaltB_opt
Cu	3.293100	0.807100	-1.105300
C	2.985600	-0.035300	-4.068000
H	2.429200	-0.855200	-3.625700
C	3.107200	0.110300	-5.440900
H	2.638400	-0.608100	-6.108300
C	3.848100	1.180300	-5.931200
H	3.967700	1.327300	-7.001700
C	4.448700	2.054100	-5.033000
H	5.048900	2.891300	-5.379800
C	4.267300	1.845400	-3.671500
C	4.814800	2.782100	-2.633000
H	5.759100	3.234400	-2.964800
H	4.102600	3.606600	-2.499200
C	6.149000	1.238200	-1.293100
H	7.068400	1.820000	-1.145300
H	6.232800	0.738500	-2.265700
C	5.994800	0.187900	-0.231100
C	7.081300	-0.305500	0.478700
H	8.073400	0.100300	0.299700
C	6.873500	-1.311100	1.415100
H	7.707800	-1.711200	1.986200
C	5.583500	-1.786500	1.614500
H	5.372200	-2.569100	2.338100
C	4.547200	-1.236500	0.874400
H	3.518200	-1.567800	0.985000
C	4.929100	3.055300	-0.214500
H	5.571000	3.926200	-0.401100
H	5.329600	2.542400	0.668400
C	3.521100	3.471200	0.094200
C	3.218100	4.726600	0.605900
H	4.006700	5.463800	0.731500
C	1.902500	5.016200	0.945900
H	1.640600	5.993100	1.345200
C	0.930100	4.040900	0.759700
H	-0.111100	4.221900	1.011700
C	1.307100	2.819000	0.222800
H	0.580900	2.035200	0.019700
N	3.538300	0.820400	-3.202900
N	4.966300	2.109200	-1.337100
N	4.744300	-0.268800	-0.031400
N	2.573700	2.537500	-0.110300
N	1.516400	-1.296700	-0.274300
O	0.366200	-1.778200	-0.117300
N	1.623900	-0.248100	-1.087800
O	0.543000	0.374600	-1.490700
Cu	-0.500400	0.256300	-3.170000
C	0.972300	2.946400	-3.361700
H	1.496600	2.542200	-2.502100
C	1.319000	4.162000	-3.928500
H	2.130800	4.750400	-3.509200
C	0.611900	4.601300	-5.042300
H	0.866600	5.539900	-5.528400
C	-0.431000	3.821100	-5.523800
H	-1.013900	4.133800	-6.386400
C	-0.735400	2.627800	-4.879300
C	-1.932800	1.806800	-5.260000
H	-2.186000	1.938900	-6.320600
H	-2.783800	2.188600	-4.682300
C	-1.007400	-0.345000	-5.940300
H	-1.626500	-0.574000	-6.818700
H	-0.191400	0.305300	-6.282400
C	-0.415800	-1.597800	-5.360100
C	-0.229900	-2.748100	-6.114900
H	-0.538900	-2.765500	-7.156800
C	0.344500	-3.862800	-5.516200
H	0.502100	-4.773300	-6.089000
C	0.694000	-3.800000	-4.172600
H	1.126700	-4.652800	-3.657800
C	0.471100	-2.619500	-3.480700
H	0.708400	-2.525400	-2.424700
C	-3.029700	-0.247600	-4.552100
H	-3.826800	0.001600	-5.265100
H	-2.887500	-1.334000	-4.594300
C	-3.421500	0.119000	-3.145700
C	-4.743900	0.290100	-2.757500
H	-5.541600	0.210600	-3.491800
C	-5.019600	0.569800	-1.423600
H	-6.046400	0.716200	-1.096400
C	-3.967400	0.665100	-0.519600
H	-4.141700	0.879600	0.531100
C	-2.672500	0.491200	-0.988600
H	-1.802900	0.552100	-0.335200
N	-0.024300	2.185900	-3.827700
N	-1.758900	0.392300	-4.919400
N	-0.056900	-1.533000	-4.062700
N	-2.406200	0.232800	-2.272300

MOLECULAR INFO

Charge:	2
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
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	3419.77
System	136.62
Elapsed	3559.28

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-485.7931	eV
Kinetic Energy	481.9246	eV
Coulomb (Steric+OrbInt) Energy	-35.9764	eV
XC Energy	-505.0671	eV
Solvation	-5.3098	eV
Dispersion Energy	-2.8465	eV
Total Bonding Energy	-553.0682	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024457
Orthogonalized Fragments:	0.00050979880966
SCF:	0.00076523201570

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	37.89272613
quad-xy	44.40298367
quad-xz	2.04554465
quad-yy	-76.90972174
quad-yz	-21.10448832
quad-zz	39.01699561

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.93949

Timing

Factor
Cpu	1689.29
System	108.31
Elapsed	1798.58

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