/monocopper monoCu_CaltA1-OS

Title:	/monocopper monoCu_CaltA1-OS_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4110
Program:	ADF 2019
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_CaltA1-OS_opt
Cu	0.100800	-0.075700	-0.487700
N	0.325700	-0.381700	-2.463500
N	1.581000	-0.695800	-3.093900
O	-0.617200	-0.322400	-3.250200
O	2.516000	-0.704200	-2.307300
H	-4.115400	0.087600	2.343500
H	-5.775000	0.655300	0.560200
N	-0.133700	0.182100	1.616400
N	1.065600	1.753800	-0.252500
N	0.846900	-1.893500	0.205700
N	-2.044200	0.123400	-0.311700
C	-0.060200	1.622400	1.885100
C	0.913600	2.301800	0.967800
C	1.576500	3.464200	1.340100
C	2.405600	4.092100	0.420200
C	2.551800	3.532400	-0.843600
C	1.870400	2.361000	-1.135600
C	0.981200	-0.563400	2.212100
C	1.155400	-1.880900	1.515600
C	1.624200	-3.012100	2.170400
C	1.789000	-4.187200	1.448700
C	1.469300	-4.197500	0.096000
C	0.998000	-3.030300	-0.485000
C	-1.440600	-0.384400	1.971300
C	-2.477700	-0.000500	0.956000
C	-3.809200	0.185900	1.305200
C	-4.727200	0.503200	0.312000
C	-4.279900	0.634800	-0.996800
C	-2.931700	0.440000	-1.262600
H	-4.957900	0.891200	-1.806000
H	-2.533200	0.532000	-2.269200
H	0.181100	1.821400	2.937800
H	-1.053000	2.049900	1.698800
H	1.439100	3.866600	2.340500
H	2.934500	5.003200	0.689300
H	3.190500	3.986400	-1.595700
H	1.969300	1.883800	-2.106300
H	0.842700	-0.700600	3.293100
H	1.893600	0.030400	2.073700
H	1.849200	-2.967100	3.232800
H	2.153400	-5.086200	1.939900
H	1.575600	-5.095400	-0.505900
H	0.727700	-2.995100	-1.537500
H	-1.745100	-0.082700	2.982500
H	-1.345700	-1.476800	1.976000

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

Timing

Factor
Cpu	1823.95
System	7.52
Elapsed	1836.22

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-255.9788	eV
Kinetic Energy	251.1304	eV
Coulomb (Steric+OrbInt) Energy	-17.3891	eV
XC Energy	-263.8468	eV
Solvation	-2.0994	eV
Dispersion Energy	-1.1810	eV
Total Bonding Energy	-289.3647	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012761
Orthogonalized Fragments:	0.00026688673930
SCF:	0.00039232625555

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	1.55158426
quad-xy	2.63197912
quad-xz	7.22920794
quad-yy	20.44717824
quad-yz	-7.59965858
quad-zz	-21.99876250

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.99873

Timing

Factor
Cpu	1349.76
System	5.27
Elapsed	1355.43

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