/monocopper monoCu_CaltB1

Title:	/monocopper monoCu_CaltB1_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3472
Program:	ADF 2017
Author:	Swart, Marcel
Formula:	C18H18CuN6O2
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]

45
/monocopper monoCu_CaltB1_opt
Cu	-1.301100	-0.044400	0.310700
O	-4.120400	-0.600400	0.533700
N	-3.037100	-0.605400	1.114000
N	0.689400	0.505500	-0.178200
N	3.637200	-0.855500	-0.275900
N	-1.697600	1.825100	-0.255300
N	-0.680300	-1.799200	-0.418400
C	1.674200	0.021800	0.831900
C	3.114000	0.174100	0.409900
C	3.835400	1.334000	0.694300
C	5.143100	1.443200	0.235700
C	5.686000	0.388400	-0.487500
C	4.896100	-0.736400	-0.708800
C	0.722000	1.965300	-0.349000
C	-0.629000	2.520800	-0.689500
C	-0.774900	3.727700	-1.359700
C	-2.049600	4.236400	-1.567400
C	-3.147000	3.518600	-1.106500
C	-2.930000	2.312400	-0.462200
C	0.793100	-0.213400	-1.466100
C	0.340700	-1.630300	-1.282200
C	0.912200	-2.704700	-1.945600
C	0.406900	-3.978900	-1.719700
C	-0.646700	-4.144400	-0.827900
C	-1.163500	-3.027000	-0.192100
H	-1.063200	-5.124600	-0.616600
H	-1.981600	-3.104100	0.518900
H	1.470600	-1.036700	1.011800
H	1.474300	0.570200	1.756000
H	3.383900	2.136900	1.272500
H	5.727000	2.337400	0.442300
H	6.703500	0.427900	-0.868800
H	5.295300	-1.587500	-1.261900
H	1.467600	2.274500	-1.091800
H	1.022900	2.407600	0.607500
H	0.106700	4.256600	-1.712000
H	-2.185100	5.180300	-2.089600
H	-4.162300	3.876000	-1.250000
H	-3.756800	1.703900	-0.107000
H	1.806700	-0.175700	-1.878500
H	0.126800	0.287000	-2.180200
H	1.748900	-2.538000	-2.618100
H	0.840900	-4.837000	-2.227000
N	-3.059900	-1.081800	2.455800
O	-1.941800	-1.057200	2.958000

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)	2.53000	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	1213.47
System	6.98
Elapsed	1223.70

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-254.9794	eV
Kinetic Energy	250.5904	eV
Coulomb (Steric+OrbInt) Energy	-17.9898	eV
XC Energy	-263.2034	eV
Solvation	-2.0973	eV
Dispersion Energy	-1.1254	eV
Total Bonding Energy	-288.8050	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012749
Orthogonalized Fragments:	0.00026460753339
SCF:	0.00039276654779

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	-3.46710836
quad-xy	-7.63617633
quad-xz	7.52811516
quad-yy	35.44582235
quad-yz	5.02022394
quad-zz	-31.97871399

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	1.00507

Timing

Factor
Cpu	991.00
System	7.66
Elapsed	1006.13

Report data

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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