/dicopper diCu_F

Title:	/dicopper diCu_F_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3518
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_F_opt
Cu	2.717900	-1.453200	-2.273100
C	0.111700	-0.465200	-3.495300
H	-0.163500	-1.515000	-3.437100
C	-0.746900	0.486100	-4.023900
H	-1.718600	0.185400	-4.403300
C	-0.336500	1.813400	-4.055100
H	-0.987600	2.586500	-4.456100
C	0.931800	2.137300	-3.587800
H	1.299300	3.159700	-3.620500
C	1.743600	1.125200	-3.093100
C	3.131900	1.383700	-2.580400
H	3.566900	2.273900	-3.054700
H	3.075600	1.590400	-1.505400
C	4.385400	0.013100	-4.166800
H	5.242100	0.650500	-4.422800
H	3.549700	0.328600	-4.803000
C	4.675700	-1.433700	-4.460900
C	5.629800	-1.823300	-5.392200
H	6.233700	-1.074500	-5.898600
C	5.794300	-3.178300	-5.656100
H	6.535600	-3.510000	-6.379400
C	5.005600	-4.100100	-4.977000
H	5.104700	-5.167900	-5.151000
C	4.083900	-3.629700	-4.051700
H	3.446700	-4.305500	-3.483900
C	5.120000	0.167200	-1.844000
H	5.582500	1.157400	-1.739400
H	5.881100	-0.493900	-2.276600
C	4.744000	-0.401100	-0.505000
C	5.421100	-0.045100	0.655000
H	6.190400	0.721900	0.617400
C	5.101800	-0.684300	1.846300
H	5.616300	-0.419700	2.766700
C	4.116800	-1.665200	1.839900
H	3.840600	-2.198400	2.745000
C	3.470100	-1.951200	0.647400
H	2.679200	-2.693500	0.595300
N	1.326700	-0.152900	-3.031700
N	3.979100	0.199900	-2.766000
N	3.921600	-2.326900	-3.798700
N	3.764700	-1.325300	-0.501200
N	0.598400	-3.094700	-1.147700
O	1.616100	-3.083600	-1.973000
N	0.398200	-2.008000	-0.515900
O	-0.612400	-2.076900	0.338100
Cu	-1.638300	-0.420700	0.376600
C	-2.403000	-1.791800	3.014600
H	-1.509300	-2.377600	2.806200
C	-3.146500	-1.971500	4.171900
H	-2.842700	-2.716100	4.902400
C	-4.269300	-1.175600	4.370000
H	-4.871100	-1.282100	5.269500
C	-4.611900	-0.234300	3.406300
H	-5.479500	0.408500	3.531400
C	-3.824400	-0.125000	2.267500
C	-4.162100	0.808000	1.137000
H	-4.765800	1.655900	1.486200
H	-4.774400	0.255100	0.414300
C	-2.253900	2.328600	1.174700
H	-2.649600	3.319200	0.914000
H	-2.450300	2.181800	2.244000
C	-0.763400	2.272800	0.987400
C	0.039000	3.386100	1.208500
H	-0.417900	4.348600	1.423900
C	1.419200	3.239500	1.172300
H	2.067400	4.091800	1.360500
C	1.955000	1.986100	0.896100
H	3.029500	1.822600	0.884100
C	1.090100	0.935100	0.634800
H	1.442600	-0.057400	0.364700
C	-3.195300	1.605400	-0.964200
H	-4.040200	2.298800	-1.070000
H	-2.301800	2.120400	-1.341600
C	-3.406100	0.360000	-1.778600
C	-4.263900	0.305600	-2.868900
H	-4.848900	1.179100	-3.144900
C	-4.357700	-0.880200	-3.589100
H	-5.022500	-0.948800	-4.446600
C	-3.597800	-1.975500	-3.193100
H	-3.645600	-2.920800	-3.726200
C	-2.773800	-1.846100	-2.084100
H	-2.161900	-2.669300	-1.718400
N	-2.736100	-0.891200	2.084500
N	-2.947200	1.262700	0.443100
N	-0.241000	1.072300	0.683500
N	-2.677800	-0.703600	-1.396900

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	1604.87
System	21.97
Elapsed	1634.88

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-485.5012	eV
Kinetic Energy	482.4483	eV
Coulomb (Steric+OrbInt) Energy	-37.0530	eV
XC Energy	-505.0394	eV
Solvation	-5.2297	eV
Dispersion Energy	-2.8060	eV
Total Bonding Energy	-553.1810	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024459
Orthogonalized Fragments:	0.00050818298090
SCF:	0.00076605149581

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	86.02473861
quad-xy	-17.27156887
quad-xz	-61.45460912
quad-yy	-89.73719355
quad-yz	2.89649142
quad-zz	3.71245495

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.96113

Timing

Factor
Cpu	1577.14
System	19.95
Elapsed	1604.24

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