opt_Mo_monomer_DMF_0

Title:	opt_Mo_monomer_DMF_0_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4423
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C20H12MoN4
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

37
opt_Mo_monomer_DMF_0_2
C	0.505900	4.196900	0.283100
C	-0.873100	4.136400	0.271000
C	-1.237800	2.769900	0.210200
H	1.133800	5.081400	0.296000
H	-1.576000	4.962600	0.276200
C	-2.556900	2.284000	0.132900
C	-2.951800	0.972000	-0.009100
C	-4.271100	-0.855700	0.117200
H	-5.175700	1.145200	0.214700
H	-5.096900	-1.549000	0.237000
C	-4.310900	0.498800	0.105900
N	-2.093900	-0.110100	-0.167000
N	-0.089300	1.994800	0.213800
C	-2.404800	-2.524200	0.185500
C	-2.885300	-1.251000	0.013000
C	-1.022900	-2.845300	0.250500
C	0.077300	-1.915400	0.238000
C	1.252200	-2.703000	0.211700
H	-0.968500	-5.099100	0.245000
H	1.508100	-4.809500	0.201300
C	2.600800	-2.303300	0.137800
C	2.976600	-0.985700	0.000500
C	4.323200	-0.480000	0.115000
N	2.090400	0.077100	-0.157400
C	4.245600	0.874700	0.117200
H	5.204200	-1.102100	0.230000
C	2.852300	1.228300	0.003400
H	5.051600	1.592100	0.232000
C	2.343200	2.499800	0.153100
C	0.988800	2.868400	0.227600
C	-0.479400	-4.132700	0.262300
N	0.870000	-4.025600	0.245200
Mo	-0.010600	0.007600	-0.428200
H	-3.134000	-3.324000	0.299700
H	3.063400	3.309600	0.246800
H	3.383400	-3.053300	0.227800
H	-3.345100	3.028300	0.221200

MOLECULAR INFO

Charge:	0
Multiplicity:	3
Spin polarization:	2

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

Timing

Factor
Cpu	906.24
System	3.38
Elapsed	913.98

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-249.1158	eV
Kinetic Energy	230.8075	eV
Coulomb (Steric+OrbInt) Energy	1.4215	eV
XC Energy	-249.6811	eV
Solvation	-0.5806	eV
Dispersion Energy	-0.7539	eV
Total Bonding Energy	-267.9024	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006107
Orthogonalized Fragments:	0.00024609042568
SCF:	0.00041015311546

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	0.21977194
quad-xy	-6.95968740
quad-xz	0.30758721
quad-yy	28.33973737
quad-yz	-1.42072213
quad-zz	-28.55950931

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.41138

Timing

Factor
Cpu	811.68
System	3.79
Elapsed	819.58

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing