/monocopper monoCu_CaltG1

Title:	/monocopper monoCu_CaltG1_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4084
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C18H18CuN6O2
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]

45
/monocopper monoCu_CaltG1_uv
N	-3.065400	0.988100	0.644100
N	-1.762000	1.011700	2.300100
N	0.607200	-0.135700	-0.738600
N	-0.710100	2.193000	-0.332400
N	-1.621900	-1.613200	-0.284000
N	3.598900	0.448500	0.383100
C	1.069100	1.036000	-1.486400
C	0.524200	2.289000	-0.861100
C	1.220200	3.489400	-0.842000
C	0.619700	4.611900	-0.285500
C	-0.662400	4.503700	0.240900
C	-1.288600	3.269800	0.203000
H	-2.283600	3.116100	0.618900
C	0.452300	-1.357200	-1.526000
C	-0.593700	-2.239200	-0.902600
C	-0.532200	-3.622100	-0.978200
C	-1.550400	-4.382800	-0.416300
C	-2.601900	-3.733200	0.216100
C	-2.598600	-2.347700	0.263100
H	-3.397300	-1.797800	0.755900
C	1.320000	-0.343500	0.550800
C	2.791100	-0.624800	0.419100
C	3.269200	-1.932500	0.319500
C	4.633700	-2.141300	0.156400
C	5.473500	-1.035800	0.105000
C	4.908600	0.230700	0.228400
H	5.542300	1.118100	0.206900
H	2.159900	1.091700	-1.566000
H	0.666700	0.961000	-2.503400
H	2.226400	3.531900	-1.249400
H	1.151600	5.559300	-0.251800
H	-1.169900	5.351700	0.691100
H	1.181900	0.560400	1.152800
H	0.820300	-1.168000	1.068900
H	2.583300	-2.775000	0.384400
H	1.390200	-1.910200	-1.662800
H	0.105000	-1.071200	-2.525900
H	0.313200	-4.092800	-1.473200
H	-1.515500	-5.468600	-0.464200
H	-3.415500	-4.284800	0.677900
H	5.033000	-3.150000	0.076600
H	6.548000	-1.146200	-0.018200
Cu	-1.418200	0.335400	-0.181100
O	-3.934900	0.283300	1.046400
O	-2.339900	0.322100	3.038800

MOLECULAR INFO

Charge:	1
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)	2.76000	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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-253.9250	eV
Kinetic Energy	252.0005	eV
Coulomb (Steric+OrbInt) Energy	-22.3505	eV
XC Energy	-261.6397	eV
Solvation	-1.9089	eV
Dispersion Energy	-1.1706	eV
Total Bonding Energy	-288.9944	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012761
Orthogonalized Fragments:	0.00026719018742
SCF:	0.00039287098056

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	-6.59715837
quad-xy	3.94586692
quad-xz	-4.69959377
quad-yy	41.82486772
quad-yz	1.52674547
quad-zz	-35.22770936

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.37298

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	96547.41
System	449.77
Elapsed	97374.62

Report data

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GENERAL INFO