opt_CN_Mo_monomer_DMF_-1

Title:	opt_CN_Mo_monomer_DMF_-1_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4359
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C21H12MoN5
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]

39
opt_CN_Mo_monomer_DMF_-1_2
C	2.013700	3.840700	-0.466200
C	3.120900	3.018100	-0.462900
C	2.650400	1.676700	-0.346400
H	1.995100	4.923700	-0.539700
H	4.163200	3.310600	-0.542100
C	3.430400	0.505100	-0.331200
C	2.990600	-0.810600	-0.259600
C	3.035900	-3.074600	-0.324800
H	4.915700	-1.942100	-0.464400
H	3.333200	-4.115500	-0.404000
C	3.835900	-1.975700	-0.358400
N	1.671700	-1.223100	-0.125100
N	1.274500	1.692900	-0.271900
C	0.552800	-3.432200	-0.259100
C	1.670300	-2.624100	-0.210100
C	-0.792200	-2.969900	-0.272000
C	-1.187300	-1.592400	-0.180900
C	-2.595900	-1.577400	-0.260400
H	-2.100200	-4.807700	-0.455700
H	-3.989300	-3.192800	-0.458000
C	-3.443500	-0.458700	-0.252700
C	-2.985400	0.854400	-0.207600
C	-3.803800	2.032200	-0.313200
N	-1.649000	1.240300	-0.125100
C	-2.971700	3.113100	-0.335000
H	-4.886100	2.024800	-0.392500
C	-1.621300	2.628700	-0.242000
H	-3.243900	4.159500	-0.431200
C	-0.479800	3.418300	-0.316900
C	0.863900	3.007000	-0.348400
C	-1.962100	-3.734800	-0.380400
N	-3.026400	-2.895900	-0.369400
Mo	0.026900	0.018500	0.164600
H	0.735800	-4.503500	-0.337700
H	-0.650500	4.490400	-0.400200
H	-4.519900	-0.603700	-0.330200
H	4.506000	0.645100	-0.421800
C	-0.092600	-0.120100	2.195100
N	-0.137900	-0.175000	3.374000

MOLECULAR INFO

Charge:	-1
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	1209.43
System	17.28
Elapsed	1233.27

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-262.7821	eV
Kinetic Energy	250.7483	eV
Coulomb (Steric+OrbInt) Energy	-3.6413	eV
XC Energy	-270.6247	eV
Solvation	-2.7147	eV
Dispersion Energy	-0.8712	eV
Total Bonding Energy	-289.8858	eV

Fit Test

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


Sum-of-Fragments:	0.00000000006331
Orthogonalized Fragments:	0.00028943989493
SCF:	0.00045125934231

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	22.31083679
quad-xy	14.08005057
quad-xz	3.67042073
quad-yy	20.41878371
quad-yz	4.27540344
quad-zz	-42.72962050

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.29378

Timing

Factor
Cpu	1081.18
System	15.14
Elapsed	1100.25

Report data

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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