/EDA C4PLi_EDA_neutral

Title:	/EDA C4PLi_EDA_neutral
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/319132
Program:	ADF 2019
Author:	Skjelstad, Bastian Bjerkem
Formula:	C20H20LiN4
Calculation type:	Single point (Phase gas)
Method(s):	DFT
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

45
/EDA C4PLi_EDA_neutral
C	2.624300	-1.673700	0.116900
C	3.564600	-1.436400	-0.832900
N	2.272400	-0.451900	0.674800
C	3.842900	-0.036600	-0.832900
H	4.007200	-2.181100	-1.472700
C	3.065000	0.542400	0.116900
H	1.897300	-0.377300	1.625900
H	4.536800	0.482100	-1.472700
C	2.945600	1.968400	0.545000
H	3.053300	2.040400	1.631900
H	3.775600	2.523100	0.113200
C	1.968400	-2.945600	0.545000
H	2.040400	-3.053300	1.631900
H	2.523100	-3.775600	0.113200
C	-2.624300	1.673700	0.116900
C	-3.564600	1.436400	-0.832900
N	-2.272400	0.451900	0.674800
C	-3.842900	0.036600	-0.832900
H	-4.007200	2.181100	-1.472700
C	-3.065000	-0.542400	0.116900
H	-1.897300	0.377300	1.625900
H	-4.536800	-0.482100	-1.472700
C	-2.945600	-1.968400	0.545000
H	-3.053300	-2.040400	1.631900
H	-3.775600	-2.523100	0.113200
C	-1.968400	2.945600	0.545000
H	-2.040400	3.053300	1.631900
H	-2.523100	3.775600	0.113200
C	-1.673700	-2.624300	0.116900
C	-1.436400	-3.564600	-0.832900
N	-0.451900	-2.272400	0.674800
C	-0.036600	-3.842900	-0.832900
H	-2.181100	-4.007200	-1.472700
C	0.542400	-3.065000	0.116900
H	-0.377300	-1.897300	1.625900
H	0.482100	-4.536800	-1.472700
C	1.673700	2.624300	0.116900
C	1.436400	3.564600	-0.832900
N	0.451900	2.272400	0.674800
C	0.036600	3.842900	-0.832900
H	2.181100	4.007200	-1.472700
C	-0.542400	3.065000	0.116900
H	0.377300	1.897300	1.625900
H	-0.482100	4.536800	-1.472700
Li	0.000000	0.000000	0.436600

MOLECULAR INFO

Charge:	0
Multiplicity:	2
Spin polarization:	1

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-5.2678	eV
Kinetic Energy	6.7522	eV
Coulomb (Steric+OrbInt) Energy	0.6603	eV
XC Energy	-2.9946	eV
Dispersion Energy	-0.2071	eV
Total Bonding Energy	-1.0570	eV

Fit Test

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


Sum-of-Fragments:	-0.03481044484384
Orthogonalized Fragments:	0.00044482381179
SCF:	0.00046105666991

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
-0.00000180	0.00000220	-2.04911105	2.04911105

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
6.20369092	0.00003347	0.00000062	6.20377571	0.00000710	-12.40746663

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75035

Timing

Factor
Cpu	5595.10
System	20.63
Elapsed	11216.99

Report data

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