opt_CN_Cr_monomer_DMF_-1

Title:	opt_CN_Cr_monomer_DMF_-1_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4361
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C21H12CrN5
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_Cr_monomer_DMF_-1_2
C	-2.372100	-3.595000	-0.322500
C	-3.386900	-2.666500	-0.319100
C	-2.770200	-1.380800	-0.285100
H	-2.455800	-4.677000	-0.341600
H	-4.457300	-2.844400	-0.337900
C	-3.439300	-0.150700	-0.258700
C	-2.851800	1.102900	-0.224400
C	-2.683800	3.351100	-0.188500
H	-4.672900	2.407700	-0.241300
H	-2.871400	4.420100	-0.184300
C	-3.589800	2.339900	-0.218900
N	-1.493500	1.365700	-0.196000
N	-1.400900	-1.517000	-0.277100
C	-0.191200	3.466900	-0.179300
C	-1.371900	2.755500	-0.178100
C	1.087400	2.861500	-0.205000
C	1.323100	1.449400	-0.199900
C	2.721900	1.308000	-0.206400
H	2.571500	4.574200	-0.242700
H	4.290500	2.763400	-0.257000
C	3.462100	0.118700	-0.182300
C	2.856400	-1.128200	-0.181300
C	3.563100	-2.380500	-0.190000
N	1.488600	-1.361200	-0.198600
C	2.629900	-3.371200	-0.218300
H	4.644100	-2.476500	-0.186600
C	1.338600	-2.741300	-0.224400
H	2.789700	-4.444600	-0.239300
C	0.137200	-3.428800	-0.261200
C	-1.145300	-2.869800	-0.289900
C	2.330100	3.517600	-0.228100
N	3.297700	2.573500	-0.227800
Cr	-0.019400	-0.009700	0.000400
H	-0.268300	4.553200	-0.170900
H	0.197600	-4.515300	-0.274800
H	4.549900	0.152400	-0.174800
H	-4.526700	-0.181600	-0.272000
C	0.035300	0.045500	1.961700
N	0.056700	0.069800	3.136100

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	1071.79
System	3.51
Elapsed	1106.33

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-260.0498	eV
Kinetic Energy	253.6752	eV
Coulomb (Steric+OrbInt) Energy	-9.7878	eV
XC Energy	-269.9899	eV
Solvation	-2.7459	eV
Dispersion Energy	-0.8887	eV
Total Bonding Energy	-289.7870	eV

Fit Test

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


Sum-of-Fragments:	0.00000000005869
Orthogonalized Fragments:	0.00025916879602
SCF:	0.00042224399366

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	24.77136843
quad-xy	12.48098821
quad-xz	-1.68795792
quad-yy	16.50251725
quad-yz	-1.54984140
quad-zz	-41.27388569

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.74564

Timing

Factor
Cpu	954.92
System	3.70
Elapsed	968.73

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