/uv uv_bodsep_Mo_monomer_DMF_0

Title:	/uv uv_bodsep_Mo_monomer_DMF_0_4
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4462
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12MoN4
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]

37
/uv uv_bodsep_Mo_monomer_DMF_0_4
C	3.861600	1.976500	-0.157600
C	4.286100	0.676400	-0.158700
C	3.117000	-0.157500	-0.042400
H	4.470700	2.870900	-0.240600
H	5.305300	0.313100	-0.242400
C	3.073100	-1.555200	-0.051500
C	1.945500	-2.394200	-0.016400
C	0.682600	-4.269800	-0.119000
H	2.878200	-4.421200	-0.214300
H	0.333200	-5.293500	-0.203000
C	1.974600	-3.826900	-0.126100
N	0.632800	-1.983100	0.083800
N	2.011900	0.652900	0.045500
C	-1.563100	-3.132600	-0.049200
C	-0.172900	-3.121000	-0.007900
C	-2.390500	-1.983000	-0.033700
C	-1.929300	-0.636900	0.067300
C	-3.062200	0.188400	-0.033400
H	-4.530700	-2.727500	-0.250600
H	-5.142900	-0.338500	-0.243500
C	-3.105300	1.588800	-0.057100
C	-1.974300	2.411500	-0.013000
C	-1.965600	3.840000	-0.122100
N	-0.659800	1.967900	0.083800
C	-0.658700	4.248800	-0.119300
H	-2.851800	4.459800	-0.209700
C	0.161000	3.077400	-0.009300
H	-0.281200	5.262500	-0.203200
C	1.566400	3.062500	-0.044700
C	2.426200	1.960400	-0.040000
C	-3.801200	-1.929900	-0.158300
N	-4.182300	-0.647900	-0.155500
Mo	0.013300	-0.001400	0.289200
H	-2.030900	-4.112300	-0.137000
H	2.042100	4.038100	-0.124400
H	-4.067600	2.089500	-0.151900
H	4.032300	-2.062300	-0.134100

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	-247.8635	eV
Kinetic Energy	230.1445	eV
Coulomb (Steric+OrbInt) Energy	0.0974	eV
XC Energy	-249.1671	eV
Solvation	-0.5218	eV
Dispersion Energy	-0.7452	eV
Total Bonding Energy	-268.0557	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006776
Orthogonalized Fragments:	0.00023919078652
SCF:	0.00040909899926

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	34.47722077
quad-xy	6.63485668
quad-xz	2.35510045
quad-yy	-0.79502510
quad-yz	0.49524444
quad-zz	-33.68219567

S**2

	exact	expectation value
Total S2 (S squared)	6.00000	6.03271

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	7392.77
System	35.26
Elapsed	7458.60

Report data

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GENERAL INFO