/etoh4_dicopper etoh4_diCu_F

ATOM INFO

Atomic coordinates [Å]

122
/etoh4_dicopper etoh4_diCu_F_opt
Cu	2.707700	0.013000	0.121200
C	0.822200	1.664200	1.945800
H	0.695300	2.281700	1.059700
C	0.172600	1.956100	3.135900
H	-0.472800	2.826400	3.200800
C	0.372300	1.122600	4.229600
H	-0.130400	1.316600	5.174000
C	1.250100	0.051600	4.110000
H	1.459000	-0.602400	4.952400
C	1.882100	-0.160300	2.892100
C	2.868200	-1.272700	2.678200
H	3.372400	-1.541200	3.615400
H	2.336800	-2.167700	2.335900
C	4.822700	0.082200	2.121400
H	5.666100	-0.418300	2.613200
H	4.332400	0.701400	2.881500
C	5.293100	0.996400	1.026500
C	6.542600	1.601800	1.068200
H	7.237000	1.355800	1.867200
C	6.878700	2.519100	0.081000
H	7.850700	3.006000	0.092800
C	5.956700	2.800200	-0.921000
H	6.176200	3.512800	-1.710900
C	4.739600	2.137600	-0.905800
H	3.994500	2.308900	-1.679400
C	4.470800	-2.071500	1.014600
H	4.857600	-2.767900	1.769400
H	5.331500	-1.714800	0.433900
C	3.516100	-2.751700	0.079200
C	3.544200	-4.120600	-0.147400
H	4.246400	-4.743500	0.400000
C	2.663100	-4.670900	-1.071600
H	2.661000	-5.741900	-1.257000
C	1.787400	-3.830700	-1.746800
H	1.071700	-4.206200	-2.472200
C	1.821400	-2.472900	-1.471500
H	1.156600	-1.786200	-1.982400
N	1.645500	0.619000	1.821700
N	3.838900	-0.899900	1.636900
N	4.412700	1.251200	0.042800
N	2.654600	-1.939900	-0.567100
N	0.612400	0.683500	-1.853100
O	1.880800	0.867600	-1.484200
N	-0.117500	0.239800	-0.928000
O	-1.385600	0.052400	-1.324800
Cu	-2.625900	-0.042000	0.181300
C	-4.264700	-0.812700	-2.330800
H	-3.288700	-0.927800	-2.796200
C	-5.432500	-1.051500	-3.037500
H	-5.381000	-1.353500	-4.079700
C	-6.649800	-0.898800	-2.383800
H	-7.585400	-1.083100	-2.905800
C	-6.656300	-0.512100	-1.049500
H	-7.588000	-0.386700	-0.504600
C	-5.444800	-0.280100	-0.411900
C	-5.366600	0.224000	1.000100
H	-6.232600	-0.101300	1.590100
H	-5.391600	1.320400	0.973100
C	-4.124200	-1.582700	2.082900
H	-4.613800	-1.684500	3.059800
H	-4.729500	-2.148100	1.363500
C	-2.746900	-2.183600	2.099100
C	-2.446700	-3.317200	2.844800
H	-3.198000	-3.750500	3.499400
C	-1.187700	-3.890200	2.719700
H	-0.937300	-4.790800	3.274000
C	-0.256000	-3.295500	1.875500
H	0.732800	-3.725600	1.738300
C	-0.616700	-2.144800	1.194900
H	0.070200	-1.618100	0.537800
C	-3.699600	0.752700	2.706900
H	-4.526300	0.945500	3.401800
H	-2.895200	0.274000	3.279900
C	-3.165500	2.027000	2.117300
C	-3.316900	3.262300	2.732200
H	-3.890300	3.345500	3.651400
C	-2.722100	4.377800	2.152400
H	-2.825200	5.355800	2.615400
C	-1.997900	4.223400	0.976000
H	-1.509000	5.065400	0.494000
C	-1.911000	2.960300	0.410600
H	-1.372700	2.793300	-0.518900
N	-4.268900	-0.433100	-1.046200
N	-4.103700	-0.179200	1.641100
N	-1.839700	-1.609400	1.290700
N	-2.482600	1.886100	0.966500
O	-2.510300	2.264600	-2.839600
C	4.923600	-0.696100	-2.858500
O	-1.482400	-2.723800	-2.195900
O	1.334900	3.657800	-1.013500
H	-3.228500	4.690200	-1.962600
H	-2.243300	1.447300	-2.380900
C	-3.812700	2.662100	-2.410400
H	-3.969400	2.392100	-1.356200
H	-4.585800	2.135600	-2.994200
H	-3.788700	4.441100	-3.629600
C	-3.955000	4.155100	-2.584800
H	-4.961900	4.477400	-2.297800
O	3.715900	-0.225800	-3.461300
C	5.283000	-2.060600	-3.398900
H	6.233200	-2.399900	-2.970600
H	4.508400	-2.795400	-3.151800
H	3.142100	0.169400	-2.781000
H	4.807700	-0.745000	-1.768800
H	5.738200	0.018500	-3.058700
H	5.393400	-2.029900	-4.488800
H	-3.499500	-4.209900	-3.141300
H	-1.453200	-1.859600	-1.750500
C	-2.304800	-3.617400	-1.445900
H	-3.125300	-3.067800	-0.960700
H	-1.714400	-4.093600	-0.646200
H	-2.055500	-5.211600	-2.874400
C	-2.864800	-4.667500	-2.373700
H	-3.466000	-5.390600	-1.812100
C	1.782500	4.039900	-3.393900
H	1.337300	4.430200	-4.316700
H	2.673400	4.635200	-3.162300
H	1.635600	2.741500	-1.153600
C	0.782200	4.098700	-2.257700
H	0.453200	5.131500	-2.087600
H	-0.113000	3.507900	-2.510900
H	2.095000	3.005600	-3.584300

JOB | SCF Converged

Timing

Factor
Cpu	4498.62
System	221.55
Elapsed	4722.87

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-600.9664	eV
Kinetic Energy	650.3353	eV
Coulomb (Steric+OrbInt) Energy	-105.2821	eV
XC Energy	-677.9695	eV
Solvation	-5.8729	eV
Dispersion Energy	-4.4148	eV
Total Bonding Energy	-744.1704	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026748
Orthogonalized Fragments:	0.00062638153475
SCF:	0.00093558888651

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	137.11798978
quad-xy	-11.64895017
quad-xz	10.47873039
quad-yy	-48.20062524
quad-yz	-0.07602359
quad-zz	-88.91736454

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.97219

Timing

Factor
Cpu	3528.52
System	194.04
Elapsed	3725.17

Report data

This HTML file

Title:	/etoh4_dicopper etoh4_diCu_F_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3500
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C44H60Cu2N10O6
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)	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

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:	2
Multiplicity:	1
Spin polarization:	0