KO2m_tddft

Title:	KO2m_tddft
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1782
Program:	ADF
Author:	D’Amore, Lorenzo
Formula:	C29H57Cu2N8O2K
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]

99
KO2m_tddft
Cu	-1.514800	2.398800	-0.708600
Cu	0.054400	-0.923700	-1.669100
O	0.000100	1.482000	0.000100
O	0.000100	0.000000	0.000100
K	1.237700	0.670400	2.193400
N	-1.931300	1.203200	-2.140100
N	-3.035000	3.544800	-1.717400
N	-0.444100	4.305100	-0.714400
N	-2.500400	3.212200	1.044500
N	-1.165600	0.198400	-2.615800
C	-2.809700	1.549200	-3.090800
C	-3.738900	2.654800	-2.690200
C	-2.226000	4.557400	-2.442300
C	-3.968800	4.146600	-0.724800
C	-1.229500	5.268000	-1.534100
C	-0.454500	4.630900	0.734400
C	0.968800	4.105600	-1.189200
C	-1.842300	4.505300	1.351500
C	-3.897200	3.403400	0.588600
C	-2.384200	2.265200	2.211100
C	-1.580100	-0.115700	-3.844600
C	-2.636400	0.736200	-4.198400
C	0.992200	3.659500	-2.630900
C	1.854200	5.340800	-0.979900
C	-2.683400	0.834500	1.811100
C	-3.222000	2.680100	3.423300
N	-0.178200	-2.058400	-3.464500
N	2.107700	-1.630500	-1.840900
N	-0.305000	-2.854000	-0.697300
C	-0.794800	-1.195200	-4.516200
C	1.128100	-2.619900	-3.900500
C	-1.131400	-3.118300	-3.043100
C	2.275800	-1.824600	-3.310100
C	2.172100	-2.929800	-1.118900
C	3.076600	-0.646800	-1.276300
C	1.038400	-3.122200	-0.127900
C	-0.672700	-3.822900	-1.771200
C	-1.321700	-2.730900	0.384000
C	4.539100	-0.993100	-1.598200
C	2.762300	0.776800	-1.721900
C	-1.498900	-3.995400	1.213500
C	-2.657800	-2.273300	-0.168500
H	-4.114400	3.228200	-3.555300
H	-4.610400	2.225500	-2.171800
H	-2.879000	5.301000	-2.938500
H	-1.684800	4.007400	-3.226300
H	-5.004500	4.139000	-1.100900
H	-3.703600	5.203200	-0.592000
H	-0.574300	5.894200	-2.158900
H	-1.749700	5.967700	-0.865500
H	-0.076500	5.648400	0.943300
H	0.228700	3.911400	1.211800
H	1.343100	3.273200	-0.571800
H	-1.743000	4.654200	2.438700
H	-2.480700	5.328700	1.006600
H	-4.508600	3.938900	1.338700
H	-4.332300	2.402200	0.456000
H	-1.315800	2.334100	2.479300
H	-3.193800	0.750800	-5.130800
H	0.356400	2.771000	-2.775800
H	2.019400	3.386600	-2.913500
H	0.665000	4.452900	-3.320800
H	1.465000	6.213100	-1.527900
H	2.865000	5.134700	-1.363900
H	1.952800	5.612400	0.080300
H	-3.739000	0.704700	1.528200
H	-2.507000	0.171000	2.673000
H	-2.052500	0.490600	0.979900
H	-3.087700	3.737400	3.693200
H	-2.932200	2.074300	4.295100
H	-4.292500	2.503900	3.237400
H	0.025700	-0.742100	-5.094700
H	-1.403500	-1.794000	-5.215600
H	1.208700	-2.626600	-4.999700
H	1.182200	-3.669800	-3.588800
H	-1.278900	-3.859000	-3.852000
H	-2.091800	-2.613200	-2.863800
H	3.227400	-2.330200	-3.553700
H	2.294700	-0.825800	-3.768300
H	3.119600	-3.025800	-0.564700
H	2.181300	-3.749900	-1.848200
H	2.920700	-0.713100	-0.186400
H	1.122000	-4.141700	0.292800
H	1.158200	-2.410300	0.703900
H	-1.477000	-4.498200	-1.441600
H	0.187200	-4.473900	-1.977400
H	-0.938200	-1.918400	1.023400
H	4.787400	-2.040800	-1.373800
H	5.208000	-0.356300	-0.999900
H	4.760900	-0.802400	-2.658600
H	2.906300	0.902200	-2.805000
H	3.452200	1.475600	-1.223400
H	1.735200	1.068100	-1.463500
H	-1.877300	-4.830900	0.604400
H	-2.237400	-3.811800	2.008900
H	-0.566700	-4.318100	1.699000
H	-2.540400	-1.361400	-0.775100
H	-3.336500	-2.039500	0.665100
H	-3.142800	-3.052000	-0.777800

MOLECULAR INFO

Charge:	2
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)	3.18000	Å
Dielectric Constant (EPSL)	7.58000
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	-420.8732	eV
Kinetic Energy	470.2688	eV
Coulomb (Steric+OrbInt) Energy	-90.8675	eV
XC Energy	-504.0378	eV
Solvation	-4.5990	eV
Dispersion Energy	-3.8361	eV
Total Bonding Energy	-553.9449	eV

Fit Test

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


Sum-of-Fragments:	0.00000000024452
Orthogonalized Fragments:	0.00037158953161
SCF:	0.00053616692063

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	-23.07376387
quad-xy	-40.11006766
quad-xz	8.70598875
quad-yy	32.01434065
quad-yz	21.44572599
quad-zz	-8.94057678

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.91693

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	38147.90
System	459.34
Elapsed	38805.34

Report data

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GENERAL INFO