/monocopper monoCu_BaltB

Title:	/monocopper monoCu_BaltB_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4113
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C18H18CuN5O
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]

43
/monocopper monoCu_BaltB_opt
Cu	-0.587100	0.124700	0.951700
N	0.150000	-0.018000	-1.283700
C	0.221200	-1.456500	-1.520000
C	-0.820100	-2.219400	-0.747100
N	-1.310700	-1.655800	0.371300
O	1.239100	0.248800	3.168700
N	-1.513200	1.708900	0.148800
C	-1.511500	1.793700	-1.195000
C	-1.032200	0.573100	-1.927000
C	1.365200	0.687600	-1.737600
C	2.593400	0.330000	-0.949900
N	3.420400	-0.579800	-1.489700
C	4.513000	-0.913300	-0.792400
C	4.832300	-0.373300	0.449500
C	3.974000	0.572300	0.998700
C	2.838400	0.930700	0.284600
H	2.146500	1.674600	0.673600
H	4.187700	1.027700	1.963300
H	5.736900	-0.685100	0.966000
H	5.169000	-1.652300	-1.254100
H	1.549400	0.485800	-2.804600
H	1.167200	1.759400	-1.628400
H	-0.849700	0.804000	-2.986200
H	-1.844400	-0.163300	-1.898200
C	-1.973700	2.926600	-1.851100
C	-2.460300	3.992600	-1.104200
C	-2.470600	3.895200	0.282000
C	-1.984900	2.738000	0.869900
H	-1.961800	2.620000	1.950500
H	-2.838800	4.703500	0.907200
H	-2.820000	4.891200	-1.599600
H	-1.946400	2.966900	-2.936700
C	-2.204700	-2.333600	1.111200
C	-2.641400	-3.602000	0.772100
C	-2.141900	-4.188700	-0.386000
C	-1.228300	-3.484300	-1.156500
H	-0.825300	-3.905700	-2.074000
H	-2.465200	-5.181900	-0.688300
H	-3.362100	-4.112100	1.404700
H	-2.571600	-1.829000	2.001800
H	0.143600	-1.706800	-2.590200
H	1.207200	-1.807700	-1.192400
N	0.274300	0.214600	2.501100

MOLECULAR INFO

Charge:	1
Multiplicity:	2
Spin polarization:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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	1070.82
System	7.57
Elapsed	1079.91

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-240.6570	eV
Kinetic Energy	240.4785	eV
Coulomb (Steric+OrbInt) Energy	-22.8079	eV
XC Energy	-249.9989	eV
Solvation	-1.8063	eV
Dispersion Energy	-1.0516	eV
Total Bonding Energy	-275.8433	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012188
Orthogonalized Fragments:	0.00025647053060
SCF:	0.00038002461118

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	-2.50155400
quad-xy	-2.32022277
quad-xz	7.58051159
quad-yy	21.90219477
quad-yz	-0.87467594
quad-zz	-19.40064077

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75564

Timing

Factor
Cpu	851.83
System	5.59
Elapsed	858.53

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