/monocopper monoCu_CaltC3

Title:	/monocopper monoCu_CaltC3_uv
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3462
Program:	ADF 2017
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_CaltC3_uv
Cu	0.287500	-0.441500	-0.279200
N	0.335600	-2.419200	0.108200
O	0.381800	-2.842700	1.261800
N	0.356500	-3.439800	-0.902200
O	0.338900	-2.973900	-2.029900
N	0.313100	1.672200	-0.720400
N	-1.569700	-0.304100	-1.122300
N	2.274800	-0.098300	-0.110400
N	-0.641900	0.378200	1.615700
C	-0.784100	1.921400	-1.666000
C	-1.911100	0.944400	-1.494400
C	-3.228100	1.291300	-1.765400
C	-4.217500	0.322100	-1.666800
C	-3.858900	-0.969700	-1.300500
C	-2.526400	-1.237500	-1.029700
C	1.645000	1.911000	-1.294600
C	2.676600	1.108200	-0.557700
C	3.974500	1.559900	-0.366900
C	4.885700	0.742400	0.290000
C	4.466800	-0.500800	0.747000
C	3.151500	-0.881500	0.531200
C	0.143900	2.398900	0.554600
C	-0.780200	1.709500	1.521200
C	-1.675400	2.420600	2.312100
C	-2.445400	1.728300	3.240300
C	-2.296500	0.350700	3.345100
C	-1.386000	-0.282000	2.507700
H	-2.879400	-0.230500	4.054600
H	-1.242200	-1.360800	2.541500
H	-0.392700	1.792200	-2.681600
H	-1.151000	2.953100	-1.595100
H	-3.468400	2.313600	-2.045800
H	-5.255900	0.574800	-1.867100
H	-4.597000	-1.761400	-1.211500
H	-2.206300	-2.228400	-0.718700
H	1.908000	2.977000	-1.299500
H	1.628600	1.573300	-2.337000
H	4.258100	2.545900	-0.725600
H	5.906800	1.078400	0.452700
H	5.141000	-1.170300	1.272900
H	2.777800	-1.837400	0.887300
H	-0.185400	3.429000	0.367000
H	1.128500	2.459800	1.033600
H	-1.767600	3.498100	2.199700
H	-3.157300	2.258900	3.868400

MOLECULAR INFO

Charge:	1
Multiplicity:	3
Spin polarization:	2

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	-255.7238	eV
Kinetic Energy	251.2644	eV
Coulomb (Steric+OrbInt) Energy	-17.7529	eV
XC Energy	-263.8046	eV
Solvation	-2.0411	eV
Dispersion Energy	-1.2036	eV
Total Bonding Energy	-289.2616	eV

Fit Test

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


Sum-of-Fragments:	0.00000000012757
Orthogonalized Fragments:	0.00026629870617
SCF:	0.00039283831133

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	43.50234784
quad-xy	5.20213132
quad-xz	1.41442971
quad-yy	-22.84992118
quad-yz	-10.31020814
quad-zz	-20.65242666

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00471

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	17877.77
System	81.21
Elapsed	20462.40

Report data

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GENERAL INFO