/etoh4_dicopper etoh4_diCu_G-XRAY

Title:	/etoh4_dicopper etoh4_diCu_G-XRAY_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3496
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C44H60Cu2N10O6
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

122
/etoh4_dicopper etoh4_diCu_G-XRAY_uv
Cu	2.865200	0.183500	0.120000
C	1.670300	-1.426300	2.447100
H	0.837000	-1.593800	1.776900
C	1.630700	-1.888400	3.751700
H	0.742200	-2.406000	4.101900
C	2.724900	-1.655600	4.575400
H	2.725900	-1.992600	5.609100
C	3.822700	-0.981400	4.055900
H	4.701300	-0.784000	4.664200
C	3.792600	-0.557000	2.734300
C	4.984900	0.076500	2.082500
H	5.615700	0.592300	2.817900
H	5.592400	-0.727600	1.648200
C	4.154200	2.300300	1.461300
H	5.003100	2.909700	1.797100
H	3.480000	2.150200	2.314900
C	3.382100	2.986300	0.373600
C	3.414700	4.358900	0.170700
H	4.023300	4.988000	0.814900
C	2.675200	4.900500	-0.873300
H	2.685800	5.972100	-1.055000
C	1.944400	4.050700	-1.695400
H	1.382100	4.435300	-2.540900
C	1.956600	2.689800	-1.427800
H	1.413300	1.979500	-2.048600
C	5.635200	1.060400	-0.050200
H	6.634500	1.120600	0.398600
H	5.482200	1.991200	-0.608200
C	5.544900	-0.075500	-1.032600
C	6.660600	-0.536300	-1.721200
H	7.644200	-0.133000	-1.494800
C	6.491200	-1.508900	-2.698700
H	7.348500	-1.886000	-3.251100
C	5.213400	-1.991300	-2.958600
H	5.035700	-2.746100	-3.719400
C	4.155800	-1.494500	-2.212100
H	3.138000	-1.847300	-2.371100
N	2.721500	-0.763000	1.942700
N	4.594900	0.975100	0.989300
N	2.645900	2.172600	-0.404900
N	4.315100	-0.564300	-1.264200
N	0.046300	-0.333300	-0.522100
O	1.310200	-0.557300	-0.868400
N	-0.118800	0.306200	0.550600
O	-1.372600	0.492200	0.913300
Cu	-2.899200	0.017300	-0.250200
C	-1.708900	2.322400	-1.885200
H	-0.860500	2.190800	-1.220400
C	-1.679800	3.227000	-2.933700
H	-0.794100	3.829400	-3.110600
C	-2.799000	3.335500	-3.751000
H	-2.805100	4.022900	-4.593100
C	-3.913900	2.554800	-3.473800
H	-4.810600	2.620100	-4.084300
C	-3.873900	1.685400	-2.391100
C	-5.080000	0.904900	-1.951300
H	-5.751000	0.696000	-2.793700
H	-5.637900	1.534400	-1.247800
C	-4.432000	-1.441700	-2.174600
H	-5.359800	-1.899500	-2.541600
H	-3.912900	-1.021300	-3.045900
C	-3.532500	-2.461900	-1.540600
C	-3.564700	-3.802200	-1.901400
H	-4.302800	-4.150800	-2.618600
C	-2.640300	-4.674000	-1.339500
H	-2.640500	-5.725800	-1.614400
C	-1.721400	-4.179500	-0.422100
H	-0.968000	-4.813400	0.036100
C	-1.769500	-2.835500	-0.091400
H	-1.091300	-2.416700	0.644000
C	-5.674500	-0.695600	-0.198100
H	-6.702600	-0.682100	-0.582100
H	-5.459000	-1.725700	0.112500
C	-5.524100	0.210100	0.993100
C	-6.592800	0.577600	1.800100
H	-7.596000	0.230400	1.567400
C	-6.352400	1.399200	2.895700
H	-7.172300	1.702800	3.541900
C	-5.056500	1.835800	3.145400
H	-4.828600	2.484700	3.986200
C	-4.043200	1.425800	2.291100
H	-3.009300	1.734200	2.435600
N	-2.775900	1.557800	-1.625500
N	-4.706500	-0.333600	-1.249000
N	-2.650300	-1.988000	-0.640000
N	-4.271200	0.626000	1.244600
O	0.626900	-0.157700	-3.604200
H	0.942100	-0.352100	-2.700900
C	-0.628300	-0.818300	-3.761900
H	-1.011300	-0.509400	-4.742500
H	-1.339400	-0.459400	-3.001300
H	-0.155200	-2.643600	-2.701500
O	0.912800	2.241600	2.440000
H	0.700200	1.498600	1.843600
C	0.177800	3.369300	1.968100
H	-0.905500	3.185900	2.059600
H	0.383700	3.540000	0.899000
H	1.647200	4.788000	2.658000
C	0.575800	4.585300	2.768100
H	0.023100	5.465500	2.422400
H	0.359200	4.439700	3.832600
C	-0.512800	-2.326900	-3.687900
H	-1.489200	-2.796300	-3.856700
H	0.183500	-2.702300	-4.446100
O	1.615900	-3.389600	-0.312900
C	2.856500	-4.837600	1.135600
H	3.861900	-5.160100	1.428500
H	2.330300	-4.481900	2.028600
H	1.608400	-2.457000	-0.591100
C	2.937100	-3.746800	0.094500
H	3.462500	-2.872900	0.505400
H	3.522800	-4.093900	-0.773200
H	2.318700	-5.708300	0.743000
O	-1.744000	-1.507400	3.000400
H	-3.369300	-2.076400	5.089100
H	-1.773700	-0.754400	2.384300
C	-2.995600	-2.196600	2.965900
H	-2.769800	-3.272200	2.966400
H	-3.521400	-1.984600	2.025100
H	-4.151100	-0.792300	4.142800
C	-3.880300	-1.853500	4.145700
H	-4.804700	-2.442700	4.109500

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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-601.2790	eV
Kinetic Energy	650.4506	eV
Coulomb (Steric+OrbInt) Energy	-105.9454	eV
XC Energy	-678.0725	eV
Solvation	-5.0493	eV
Dispersion Energy	-4.2843	eV
Total Bonding Energy	-744.1799	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026743
Orthogonalized Fragments:	0.00062390495021
SCF:	0.00093448575876

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	164.16173292
quad-xy	18.35208865
quad-xz	37.81390668
quad-yy	-65.81924003
quad-yz	-6.81461798
quad-zz	-98.34249289

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.94060

Final Excitation Energies

Symmetry A

Excitation energies E in a.u. , dE wrt prev. cycle,oscillator strengths f in a.u.

Transition dipole moments mu (x,y,z) in a.u. (weak excitations are not printed)

cm-1

Bandwidth

min X

max X

Timing

Factor
Cpu	260455.32
System	881.33
Elapsed	261420.68

Report data

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GENERAL INFO