/uv uv_bodsep_Cr_monomer_DMF_0

Title:	/uv uv_bodsep_Cr_monomer_DMF_0_4
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4464
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12CrN4
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	C(S)

ATOM INFO

Atomic coordinates [Å]

37
/uv uv_bodsep_Cr_monomer_DMF_0_4
C	3.543500	2.452500	0.000000
C	4.133300	1.224400	0.000000
C	3.072900	0.248000	0.000000
H	4.023900	3.425400	0.000000
H	5.192800	0.990600	0.000000
C	3.237100	-1.132900	0.000000
C	2.221400	-2.097400	0.000000
C	1.233200	-4.122200	0.000000
H	3.433100	-3.982900	0.000000
H	1.013000	-5.184500	0.000000
C	2.453100	-3.517100	0.000000
N	0.872800	-1.842100	0.000000
N	1.859100	0.888200	0.000000
C	-1.129300	-3.295000	0.000000
C	0.240400	-3.082800	0.000000
C	-2.081500	-2.255300	0.000000
C	-1.782300	-0.865100	0.000000
C	-3.022400	-0.214100	0.000000
H	-4.109100	-3.294600	0.000000
H	-5.032800	-1.001100	0.000000
C	-3.267600	1.160400	0.000000
C	-2.246400	2.108100	0.000000
C	-2.442600	3.528500	0.000000
N	-0.888900	1.826600	0.000000
C	-1.206200	4.106600	0.000000
H	-3.410400	4.019000	0.000000
C	-0.243500	3.041700	0.000000
H	-0.960300	5.163300	0.000000
C	1.144500	3.228300	0.000000
C	2.118700	2.236300	0.000000
C	-3.493700	-2.401300	0.000000
N	-4.037000	-1.186700	0.000000
Cr	0.020900	0.003600	0.000000
H	-1.467100	-4.330100	0.000000
H	1.493900	4.258400	0.000000
H	-4.291400	1.530300	0.000000
H	4.258800	-1.506000	0.000000

MOLECULAR INFO

Charge:	0
Multiplicity:	5
Spin polarization:	4

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.13000	Å
Dielectric Constant (EPSL)	37.00000
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	-245.8390	eV
Kinetic Energy	230.0227	eV
Coulomb (Steric+OrbInt) Energy	-2.2948	eV
XC Energy	-249.5143	eV
Solvation	-0.5567	eV
Dispersion Energy	-0.7437	eV
Total Bonding Energy	-268.9258	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006445
Orthogonalized Fragments:	0.00023659860944
SCF:	0.00040890883828

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	33.36307280
quad-xy	11.85990051
quad-xz	0.00000000
quad-yy	1.69241091
quad-yz	-0.00000000
quad-zz	-35.05548371

S**2

	exact	expectation value
Total S2 (S squared)	6.00000	6.03594

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

Symmetry A''