/EDA C3PLi_EDA_ionic

Title:	/EDA C3PLi_EDA_ionic
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319135
Program:	ADF 2019
Author:	Skjelstad, Bastian Bjerkem
Formula:	C15H15LiN3
Calculation type:	Single point (Phase gas)
Method(s):	DFT
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

34
/EDA C3PLi_EDA_ionic
C	1.439600	0.484800	-2.448100
H	1.878200	-0.093400	-3.257000
H	1.613800	1.546000	-2.657100
C	2.060700	0.091800	-1.135300
C	2.669600	-1.064400	-0.711900
H	3.046300	-1.845500	-1.351000
C	2.669600	-1.064400	0.711900
H	3.046300	-1.845500	1.351000
C	2.060700	0.091800	1.135300
N	1.695700	0.782800	0.000000
H	1.397000	1.770800	0.000000
C	1.439600	0.484800	2.448100
H	1.613800	1.546000	2.657100
H	1.878200	-0.093400	3.257000
C	-0.033700	0.197000	2.346400
C	-0.789500	-0.889600	2.713300
H	-0.482700	-1.666300	3.393700
C	-2.020900	-0.828300	2.001200
H	-2.819700	-1.549900	2.042500
C	-1.997500	0.294900	1.210900
N	-0.782100	0.906200	1.431700
H	-0.559900	1.868100	1.130200
C	-2.795300	0.696100	0.000000
H	-2.983500	1.775300	0.000000
H	-3.755700	0.187500	0.000000
C	-1.997500	0.294900	-1.210900
C	-2.020900	-0.828300	-2.001200
H	-2.819700	-1.549900	-2.042500
C	-0.789500	-0.889600	-2.713300
H	-0.482700	-1.666300	-3.393700
C	-0.033700	0.197000	-2.346400
N	-0.782100	0.906200	-1.431700
H	-0.559900	1.868100	-1.130200
Li	-0.026300	-0.543800	0.000000

MOLECULAR INFO

Charge:	0
Multiplicity:	2
Spin polarization:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-4.3636	eV
Kinetic Energy	11.5164	eV
Coulomb (Steric+OrbInt) Energy	-9.3536	eV
XC Energy	-4.2597	eV
Dispersion Energy	-0.0925	eV
Total Bonding Energy	-6.5530	eV

Fit Test

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


Sum-of-Fragments:	-0.02609960032429
Orthogonalized Fragments:	0.00034090769017
SCF:	0.00035094653565

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)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-0.17828283	-3.72089469	0.00003945	3.72516336

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
2.68864729	-0.40280065	0.00001064	-5.40859013	0.00012249	2.71994285

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75195

Timing

Factor
Cpu	1246.80
System	20.00
Elapsed	1298.32

Report data

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