/dicopper diCu_Dalt_3

Title:	/dicopper diCu_Dalt_3_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3544
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_Dalt_3_opt
H	0.923100	5.276300	3.492200
N	-1.674600	0.537100	0.009200
C	-3.403900	3.074100	-1.448000
C	-5.102300	1.612700	-2.272800
H	-3.082700	3.897200	-0.807900
O	-2.587000	-0.236600	-0.144800
N	-1.046000	1.745200	3.932800
C	0.931000	5.315200	1.331800
H	0.587900	-3.721600	4.592000
H	-0.705600	-5.655700	-1.344500
H	1.586500	6.179500	1.257600
C	-0.647900	-3.035800	2.962100
N	1.411400	1.087500	-2.336500
C	0.446600	4.690200	0.188000
N	-0.042900	-1.852600	-1.226300
C	0.174600	-2.862600	4.068900
N	-0.911300	-0.131700	-3.156500
H	0.695800	5.050000	-0.806700
N	0.725300	0.750700	0.598400
O	1.629200	0.093100	0.998800
C	-0.359600	3.572600	0.335200
H	-0.741500	3.038500	-0.534100
N	-0.877500	-0.670000	2.744100
H	0.972600	-4.694200	0.260800
N	-2.456100	2.510700	-2.202000
C	-0.515000	-4.585600	-1.310800
C	-1.187700	-3.726100	-2.169100
H	-1.905700	-4.105500	-2.892000
C	-0.927300	-2.361000	-2.099400
C	0.447500	-1.573800	4.511900
H	1.065900	-1.400800	5.388900
C	-0.097600	-0.495700	3.825600
N	-3.446800	1.362700	2.639300
H	-0.899900	-4.025100	2.590800
N	-0.706100	3.083500	1.533300
H	-6.130500	1.259400	-2.304400
C	-4.734700	2.667300	-1.446800
H	-5.461100	3.172500	-0.814700
Cu	-0.063300	0.333000	-1.156400
C	0.618100	-2.686700	-0.414900
C	-1.650500	-1.386600	-2.990300
H	-1.869900	-1.858000	-3.960300
H	-2.613600	-1.150800	-2.522300
C	0.324300	-0.348000	-3.936500
H	0.115800	-0.382200	-5.014200
H	0.742100	-1.322500	-3.660100
C	1.355400	0.694800	-3.621300
C	2.233900	1.193300	-4.574100
H	2.155500	0.862100	-5.606200
C	3.199600	2.113200	-4.184900
H	1.331400	-2.226700	0.266300
H	3.896800	2.517700	-4.914600
C	3.254300	2.514400	-2.854700
H	3.989400	3.234800	-2.507900
C	2.337700	1.979500	-1.963600
H	2.330600	2.268200	-0.914300
C	-1.726500	0.900400	-3.844200
H	-2.146000	0.476500	-4.769000
H	-1.044000	1.708100	-4.123600
C	-2.817600	1.494800	-3.000700
C	-4.127000	1.019700	-3.066300
C	0.413800	-4.058100	-0.420200
H	-4.379900	0.201900	-3.737500
Cu	-1.464900	1.154400	1.857100
C	-1.152300	-1.909500	2.328700
C	0.131500	0.931200	4.247200
H	0.398800	0.978200	5.313000
H	0.980300	1.338100	3.681100
C	-2.219600	1.382400	4.733700
H	-2.252000	1.933700	5.683000
H	-2.144600	0.320200	4.994600
C	-3.503400	1.562900	3.966600
C	-4.700000	1.849600	4.614600
H	-4.707000	2.018700	5.688600
C	-5.872600	1.909500	3.872500
H	-1.800000	-1.991900	1.457900
H	-6.819600	2.131200	4.359000
C	-5.814100	1.683400	2.501900
H	-6.705800	1.716300	1.881700
C	-4.579200	1.417900	1.929500
H	-4.480000	1.236500	0.861800
C	-0.782200	3.184500	3.956000
H	-0.106900	3.463700	4.776300
H	-1.734700	3.694100	4.147800
C	-0.266800	3.703200	2.641400
C	0.566900	4.814300	2.574900

MOLECULAR INFO

Charge:	2
Multiplicity:	3
Spin polarization:	2

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	2308.08
System	25.61
Elapsed	2342.71

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-483.0133	eV
Kinetic Energy	483.3748	eV
Coulomb (Steric+OrbInt) Energy	-42.9462	eV
XC Energy	-502.4084	eV
Solvation	-4.7479	eV
Dispersion Energy	-2.9591	eV
Total Bonding Energy	-552.7002	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024452
Orthogonalized Fragments:	0.00051377291561
SCF:	0.00076521733118

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	-26.50625228
quad-xy	0.40002922
quad-xz	-29.90720020
quad-yy	-19.38570138
quad-yz	28.86421284
quad-zz	45.89195366

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.02379

Timing

Factor
Cpu	1919.22
System	23.40
Elapsed	1950.90

Report data

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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