/dicopper diCu_EaltD

Title:	/dicopper diCu_EaltD_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3527
Program:	ADF 2019
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_EaltD_opt
Cu	-1.603300	0.090400	0.118300
O	-0.004500	-1.424200	1.867500
N	-0.027800	-0.628400	0.987800
N	-0.863200	-2.537300	-1.171500
N	-2.893300	-0.346200	-1.738200
N	-2.687500	1.824900	-0.090900
N	-3.054900	-1.155200	0.962400
C	-0.543400	-3.660700	-0.530100
H	0.271900	-3.588600	0.191100
C	-1.190000	-4.876200	-0.735400
H	-0.886600	-5.759700	-0.179200
C	-2.218600	-4.923100	-1.667500
H	-2.749400	-5.851500	-1.866000
C	-2.567300	-3.754500	-2.335400
H	-3.376500	-3.748300	-3.062300
C	-1.875100	-2.579400	-2.050000
C	-2.257300	-1.272800	-2.694400
H	-1.352200	-0.784700	-3.069200
H	-2.921900	-1.458900	-3.551700
C	-3.097600	0.975300	-2.332900
H	-3.947200	0.991400	-3.032300
H	-2.204800	1.227500	-2.916900
C	-3.276300	2.037900	-1.280200
C	-3.984200	3.207300	-1.538500
H	-4.459900	3.347100	-2.505800
C	-4.072100	4.178300	-0.550200
H	-4.617300	5.100800	-0.734900
C	-3.462900	3.949700	0.679200
H	-3.510400	4.679400	1.482500
C	-2.784000	2.756900	0.867400
H	-2.285100	2.529900	1.807200
C	-4.149600	-0.878400	-1.193300
H	-4.666600	-1.516700	-1.922600
H	-4.821200	-0.033300	-0.997500
C	-3.996200	-1.604100	0.115500
C	-4.856800	-2.639900	0.462400
H	-5.586500	-2.998300	-0.259400
C	-4.767500	-3.202800	1.728000
H	-5.427200	-4.017900	2.015900
C	-3.823000	-2.705100	2.617900
H	-3.723100	-3.101900	3.624200
C	-2.984100	-1.687900	2.190300
H	-2.215300	-1.287700	2.845100
Cu	1.603300	-0.090400	-0.118300
O	0.004500	1.424200	-1.867500
N	0.027800	0.628400	-0.987800
N	0.863200	2.537300	1.171500
N	2.893300	0.346200	1.738200
N	2.687500	-1.824900	0.090900
N	3.054900	1.155200	-0.962400
C	0.543400	3.660700	0.530100
H	-0.271900	3.588600	-0.191100
C	1.190000	4.876200	0.735400
H	0.886600	5.759700	0.179200
C	2.218600	4.923100	1.667500
H	2.749400	5.851500	1.866000
C	2.567300	3.754500	2.335400
H	3.376500	3.748300	3.062300
C	1.875100	2.579400	2.050000
C	2.257300	1.272800	2.694400
H	1.352200	0.784700	3.069200
H	2.921900	1.458900	3.551700
C	3.097600	-0.975300	2.332900
H	3.947200	-0.991400	3.032300
H	2.204800	-1.227500	2.916900
C	3.276300	-2.037900	1.280200
C	3.984200	-3.207300	1.538500
H	4.459900	-3.347100	2.505800
C	4.072100	-4.178300	0.550200
H	4.617300	-5.100800	0.734900
C	3.462900	-3.949700	-0.679200
H	3.510400	-4.679400	-1.482500
C	2.784000	-2.756900	-0.867400
H	2.285100	-2.529900	-1.807200
C	4.149600	0.878400	1.193300
H	4.666600	1.516700	1.922600
H	4.821200	0.033300	0.997500
C	3.996200	1.604100	-0.115500
C	4.856800	2.639900	-0.462400
H	5.586500	2.998300	0.259400
C	4.767500	3.202800	-1.728000
H	5.427200	4.017900	-2.015900
C	3.823000	2.705100	-2.617900
H	3.723100	3.101900	-3.624200
C	2.984100	1.687900	-2.190300
H	2.215300	1.287700	-2.845100

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	1091.52
System	42.93
Elapsed	1170.08

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-483.3114	eV
Kinetic Energy	485.0715	eV
Coulomb (Steric+OrbInt) Energy	-45.2241	eV
XC Energy	-501.7323	eV
Solvation	-4.8385	eV
Dispersion Energy	-2.9396	eV
Total Bonding Energy	-552.9743	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024453
Orthogonalized Fragments:	0.00051608459952
SCF:	0.00076045365217

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	45.93771724
quad-xy	14.94298577
quad-xz	30.91099289
quad-yy	13.33855559
quad-yz	-3.11553834
quad-zz	-59.27627283

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	854.23
System	29.04
Elapsed	898.61

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