/dicopper diCu_Dalt

Title:	/dicopper diCu_Dalt_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3542
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_opt
H	1.774000	3.851500	3.512300
N	-2.126100	0.453700	-0.132100
C	-3.446300	3.018300	-1.516300
C	-5.202000	1.567400	-2.236000
H	-3.086800	3.843100	-0.900500
O	-3.013100	-0.308100	-0.366500
N	-1.118400	1.701800	3.700500
C	1.805900	4.495400	1.449500
H	0.783000	-3.679300	4.605300
H	-0.065100	-5.489800	-1.148500
H	2.867800	4.730600	1.442100
C	-0.601000	-3.150500	3.037700
N	1.204600	1.165500	-2.282300
C	1.027800	4.671800	0.313200
N	-0.100600	-1.638100	-1.109000
C	0.286700	-2.872800	4.071000
N	-1.024700	-0.170300	-3.186300
H	1.453600	5.052000	-0.612400
N	-0.027200	1.200800	0.606100
O	1.072100	1.150800	1.064800
C	-0.325100	4.349200	0.380100
H	-0.957000	4.465500	-0.500600
N	-0.968300	-0.814700	2.716900
H	1.351000	-4.212100	0.487400
N	-2.544800	2.435800	-2.311800
C	-0.071900	-4.402600	-1.136100
C	-0.855100	-3.697800	-2.042000
H	-1.460300	-4.215300	-2.781700
C	-0.845600	-2.308300	-2.005600
C	0.520400	-1.550200	4.427100
H	1.188100	-1.299700	5.247400
C	-0.127000	-0.538000	3.728500
N	-3.568200	1.233100	2.539700
H	-0.822100	-4.170200	2.735800
N	-0.923100	3.887800	1.482100
H	-6.234700	1.226900	-2.211200
C	-4.780800	2.627700	-1.444400
H	-5.468200	3.149700	-0.783100
Cu	-0.384700	0.444400	-1.150600
C	0.667500	-2.315900	-0.249400
C	-1.656300	-1.476900	-2.965300
H	-1.801100	-2.024700	-3.907900
H	-2.649200	-1.307300	-2.533000
C	0.245400	-0.325900	-3.919400
H	0.079100	-0.363100	-5.003800
H	0.696600	-1.284200	-3.638100
C	1.225500	0.750600	-3.560600
C	2.148000	1.241600	-4.476200
H	2.125700	0.890600	-5.504600
C	3.086300	2.174700	-4.055100
H	1.259000	-1.719100	0.443500
H	3.816600	2.574000	-4.754700
C	3.072500	2.589700	-2.728600
H	3.788100	3.315200	-2.352200
C	2.113100	2.062000	-1.878800
H	2.064100	2.360200	-0.835600
C	-1.903000	0.768800	-3.927500
H	-2.353000	0.254700	-4.788800
H	-1.259000	1.566400	-4.308500
C	-2.958200	1.407500	-3.070600
C	-4.272500	0.945200	-3.063500
C	0.713800	-3.701000	-0.228600
H	-4.564000	0.113400	-3.701100
Cu	-1.688000	0.887200	1.712300
C	-1.207300	-2.088000	2.385800
C	0.067300	0.917400	4.065600
H	0.315500	1.026500	5.131600
H	0.920300	1.301000	3.493600
C	-2.259800	1.347800	4.563600
H	-2.241100	1.912900	5.504500
H	-2.179000	0.288400	4.832200
C	-3.566700	1.527500	3.851100
C	-4.724100	1.907900	4.518700
H	-4.681000	2.149600	5.577500
C	-5.920100	1.969900	3.815500
H	-1.907700	-2.250100	1.567700
H	-6.838000	2.266200	4.317400
C	-5.921100	1.650800	2.462800
H	-6.832100	1.683000	1.871700
C	-4.723200	1.291100	1.865700
H	-4.677700	1.035900	0.811100
C	-0.876000	3.164100	3.778300
H	-0.331400	3.402300	4.702900
H	-1.857100	3.644600	3.831900
C	-0.163400	3.714600	2.575900
C	1.198900	4.004600	2.601700

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	2825.27
System	29.21
Elapsed	2864.61

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-483.4679	eV
Kinetic Energy	484.8689	eV
Coulomb (Steric+OrbInt) Energy	-44.7081	eV
XC Energy	-501.6434	eV
Solvation	-4.8774	eV
Dispersion Energy	-2.9914	eV
Total Bonding Energy	-552.8194	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024457
Orthogonalized Fragments:	0.00051489868867
SCF:	0.00076268557681

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	-8.93332467
quad-xy	1.22053312
quad-xz	-26.69349067
quad-yy	-37.60800607
quad-yz	17.79848782
quad-zz	46.54133074

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	2199.78
System	27.32
Elapsed	2283.68

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