/etoh4_dicopper etoh4_diCu_DaltB

Title:	/etoh4_dicopper etoh4_diCu_DaltB_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3505
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_DaltB_uv
Cu	-2.179700	-0.561200	-0.430000
C	-2.046700	2.079400	-1.970300
H	-1.109100	2.203600	-1.439500
C	-2.526100	3.065700	-2.815300
H	-1.947700	3.972000	-2.973100
C	-3.758000	2.872700	-3.430100
H	-4.175300	3.630200	-4.088700
C	-4.455400	1.699000	-3.179600
H	-5.426000	1.515500	-3.632900
C	-3.897000	0.745000	-2.337500
C	-4.562600	-0.581300	-2.110600
H	-5.654900	-0.487400	-2.161700
H	-4.264600	-1.243900	-2.931900
C	-4.917800	-0.739700	0.309700
H	-5.912400	-1.203300	0.345200
H	-5.048800	0.346100	0.207500
C	-4.155700	-0.983300	1.578600
C	-4.775900	-1.214200	2.799400
H	-5.859800	-1.268000	2.852500
C	-3.991900	-1.376500	3.934600
H	-4.456800	-1.556800	4.900500
C	-2.607400	-1.318100	3.815200
H	-1.957500	-1.448700	4.676300
C	-2.060200	-1.095800	2.563300
H	-0.985700	-1.062000	2.407300
C	-4.093100	-2.672100	-0.951700
H	-5.019500	-3.073900	-1.382900
H	-4.012500	-3.079900	0.063500
C	-2.892600	-3.116300	-1.741400
C	-2.887900	-4.304100	-2.463700
H	-3.783200	-4.919200	-2.503500
C	-1.726000	-4.685700	-3.122300
H	-1.694100	-5.614800	-3.686100
C	-0.612400	-3.855800	-3.058900
H	0.312300	-4.107000	-3.571200
C	-0.703700	-2.681800	-2.327100
H	0.137000	-1.997300	-2.240900
N	-2.708000	0.937800	-1.739300
N	-4.142100	-1.207100	-0.849600
N	-2.815300	-0.925600	1.471200
N	-1.811300	-2.321900	-1.667600
N	-0.345800	0.012700	0.088000
O	0.655400	-0.735400	-0.311000
N	-0.077500	1.082700	0.742200
O	-1.061300	1.807300	1.127500
Cu	2.517100	-0.012700	-0.104100
C	1.369900	1.196000	-2.593300
H	0.587700	0.460900	-2.429800
C	1.293800	2.126900	-3.613700
H	0.435900	2.129500	-4.279900
C	2.322600	3.054500	-3.745000
H	2.286700	3.817100	-4.518900
C	3.401000	2.988800	-2.875800
H	4.230400	3.686700	-2.957800
C	3.425300	2.003400	-1.894400
C	4.639400	1.805700	-1.031400
H	5.036300	2.771700	-0.697300
H	5.411900	1.362200	-1.670400
C	4.243500	1.626200	1.391000
H	5.200800	2.011800	1.766300
H	3.582200	2.482400	1.204600
C	3.604500	0.709700	2.392400
C	3.926600	0.714300	3.742500
H	4.664100	1.417800	4.118700
C	3.310100	-0.201800	4.586200
H	3.552100	-0.219000	5.646000
C	2.399800	-1.105600	4.052300
H	1.911400	-1.851200	4.673600
C	2.116800	-1.048900	2.696300
H	1.418800	-1.741600	2.230500
C	5.414700	-0.166900	0.201100
H	6.421500	0.220600	0.003400
H	5.417500	-0.541500	1.231200
C	5.094300	-1.330100	-0.701800
C	6.095200	-2.081500	-1.306300
H	7.137400	-1.794300	-1.192000
C	5.736700	-3.199300	-2.050800
H	6.500600	-3.803500	-2.534500
C	4.391600	-3.529800	-2.169900
H	4.069400	-4.396700	-2.740300
C	3.455700	-2.716300	-1.546400
H	2.389200	-2.929100	-1.614600
N	2.405500	1.142100	-1.742200
N	4.410100	0.909000	0.113100
N	2.698200	-0.152800	1.888900
N	3.794500	-1.639900	-0.830900
O	1.596200	3.497900	0.635500
H	1.135600	2.651300	0.768300
C	0.816500	4.256600	-0.288700
H	-0.183800	4.452100	0.130200
H	0.676800	3.688200	-1.222100
H	2.514500	5.356300	-1.029400
O	-0.842000	2.460300	3.800600
H	-0.893600	2.311400	2.832000
C	0.127800	1.550600	4.305200
H	1.141400	1.856500	3.996400
H	-0.042600	0.545900	3.889500
H	-0.950800	1.150600	6.129700
C	0.039400	1.497100	5.811300
H	0.790200	0.808200	6.213900
H	0.216200	2.486700	6.247900
C	1.530100	5.550800	-0.588900
H	0.947900	6.147100	-1.299800
H	1.667600	6.141800	0.323500
O	0.269900	-3.260300	1.026000
C	-0.835900	-5.040400	2.161900
H	-1.699400	-5.713800	2.143600
H	0.074900	-5.649500	2.146300
H	0.200900	-2.562500	0.352400
C	-0.877200	-4.106500	0.978100
H	-0.893800	-4.678800	0.036700
H	-1.797100	-3.503700	1.013300
H	-0.858500	-4.475100	3.100800
O	-3.797200	2.330700	1.033100
H	-5.301200	3.573200	-0.791100
H	-2.871300	2.022000	1.049000
C	-3.778200	3.723300	0.726900
H	-2.970800	3.944700	0.012100
H	-3.574200	4.313000	1.637000
H	-5.925300	3.898900	0.840200
C	-5.111900	4.119800	0.139200
H	-5.130900	5.193200	-0.079400

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	-602.7809	eV
Kinetic Energy	650.5138	eV
Coulomb (Steric+OrbInt) Energy	-103.7377	eV
XC Energy	-678.5911	eV
Solvation	-5.3754	eV
Dispersion Energy	-4.2591	eV
Total Bonding Energy	-744.2303	eV

Fit Test

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


Sum-of-Fragments:	0.00000000026738
Orthogonalized Fragments:	0.00062372519278
SCF:	0.00093150632170

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	103.31936012
quad-xy	42.08765001
quad-xz	25.47672470
quad-yy	-64.33761504
quad-yz	-27.77624861
quad-zz	-38.98174507

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.65437

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	320825.83
System	2234.23
Elapsed	323125.61

Report data

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GENERAL INFO