opt_CN_Os_monomer_DMF_-1

Title:	opt_CN_Os_monomer_DMF_-1_2
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4356
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C21H12N5Os
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_Os_monomer_DMF_-1_2
C	3.995800	1.618100	-0.325100
C	4.307400	0.273800	-0.277600
C	3.080900	-0.441700	-0.210700
H	4.680700	2.457600	-0.387500
H	5.292900	-0.180900	-0.285200
C	2.938000	-1.839300	-0.163300
C	1.762600	-2.569700	-0.132700
C	0.352100	-4.325900	-0.277400
H	2.527900	-4.669300	-0.262300
H	-0.089100	-5.313500	-0.366400
C	1.672900	-4.002100	-0.223600
N	0.479300	-2.038500	-0.099100
N	2.030500	0.456600	-0.207000
C	-1.785800	-3.003700	-0.268200
C	-0.404700	-3.102100	-0.210100
C	-2.502600	-1.785800	-0.253300
C	-1.906400	-0.471800	-0.130700
C	-2.999400	0.441800	-0.129000
H	-4.690600	-2.348400	-0.369400
H	-5.092700	0.115500	-0.298900
C	-2.927000	1.836000	-0.083400
C	-1.722100	2.533400	-0.097400
C	-1.601300	3.966900	-0.120000
N	-0.461700	1.970000	-0.145400
C	-0.274300	4.262700	-0.185300
H	-2.441000	4.654200	-0.113700
C	0.444200	3.015500	-0.193600
H	0.193200	5.240400	-0.243100
C	1.824100	2.903100	-0.251200
C	2.579100	1.720700	-0.269600
C	-3.894600	-1.616800	-0.300700
N	-4.166200	-0.283900	-0.233400
Os	0.013400	-0.055100	0.067300
H	-2.338600	-3.938900	-0.346700
H	2.383600	3.836000	-0.281200
H	-3.843000	2.424200	-0.071700
H	3.860500	-2.415600	-0.200200
C	-0.113000	0.140700	1.935800
N	-0.165100	0.258400	3.115800

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	1296.50
System	4.91
Elapsed	1307.85

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-271.7211	eV
Kinetic Energy	240.6283	eV
Coulomb (Steric+OrbInt) Energy	20.1058	eV
XC Energy	-274.8174	eV
Solvation	-2.8560	eV
Dispersion Energy	-1.0447	eV
Total Bonding Energy	-289.7051	eV

Fit Test

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


Sum-of-Fragments:	0.00000000003241
Orthogonalized Fragments:	0.00031733822929
SCF:	0.00048536757404

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	35.05243803
quad-xy	-0.38052030
quad-xz	3.67107110
quad-yy	6.91340085
quad-yz	-2.06214565
quad-zz	-41.96583889

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.00782

Timing

Factor
Cpu	979.23
System	3.92
Elapsed	988.53

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