ts2_III-IVb_BzCl2_0

Title:	ts2_III-IVb_BzCl2_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4718
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C38H32Cl2N2NiS
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]

76
ts2_III-IVb_BzCl2_0_1
C	-0.410200	-2.831700	2.716400
H	-1.679200	-1.299600	3.598300
H	-0.970500	-2.437600	4.763000
Ni	0.456800	-1.143700	1.680400
C	1.527300	-1.771200	3.335100
C	0.975100	-2.881300	2.588600
C	0.475100	-1.083500	3.920800
H	-1.104700	-3.514500	2.240100
C	-0.783400	-1.887900	3.819500
H	2.579200	-1.512400	3.396800
H	1.552800	-3.614100	2.034700
H	0.577400	-0.169700	4.497100
S	-2.544800	0.440900	2.060200
H	5.575300	0.558900	-0.327300
N	1.585300	1.558000	1.220100
N	2.898200	-0.055200	0.596200
C	0.018200	-1.531400	-0.137100
C	0.131300	-2.832900	-0.639000
C	-0.209300	-3.119600	-1.960800
C	-0.667000	-2.112900	-2.806000
C	-0.785200	-0.816400	-2.316000
C	-0.436900	-0.529500	-0.998800
H	0.482000	-3.649300	-0.011600
H	-0.112900	-4.141300	-2.327100
H	-0.930500	-2.338400	-3.837800
H	-1.156600	-0.017200	-2.955400
C	1.658300	0.207700	1.095300
C	2.776000	2.153000	0.835400
C	3.621100	1.114800	0.433200
C	3.443300	-1.374600	0.316100
H	2.658000	-2.092300	0.565600
H	4.287200	-1.552800	0.992800
C	3.872200	-1.567900	-1.114800
C	3.048700	-1.179900	-2.173000
H	2.089400	-0.709800	-1.969600
C	3.442600	-1.404400	-3.487200
H	2.789800	-1.100200	-4.303600
C	4.661700	-2.022600	-3.760000
H	4.968800	-2.197200	-4.789400
C	5.485700	-2.414800	-2.708100
H	6.441200	-2.894900	-2.910600
C	5.092400	-2.184900	-1.392000
H	5.743800	-2.484900	-0.571900
C	0.439900	2.302600	1.697200
H	0.740600	2.873100	2.584700
H	-0.321200	1.571900	2.008400
C	-0.188300	3.215900	0.676400
C	0.038500	3.099700	-0.694200
H	0.752600	2.371900	-1.071900
C	-0.648800	3.906200	-1.597400
H	-0.465200	3.794600	-2.664300
C	-1.569000	4.844600	-1.141000
H	-2.108800	5.472300	-1.847300
C	-1.790900	4.976700	0.228800
H	-2.506300	5.708600	0.599000
C	-1.104400	4.168800	1.128600
H	-1.292100	4.268600	2.196800
C	3.184800	3.481900	0.811800
H	2.523600	4.287600	1.118200
C	4.479400	3.730600	0.370700
H	4.840100	4.755900	0.335600
C	5.328900	2.689600	-0.032600
H	6.334200	2.925800	-0.373600
C	4.917100	1.361800	-0.009200
H	-0.550600	0.488500	-0.642500
C	-3.218100	0.288500	0.471000
C	-3.294500	1.400500	-0.395900
C	-3.759900	1.319600	-1.697400
C	-4.186500	0.088700	-2.187100
C	-4.155000	-1.040300	-1.381200
C	-3.678100	-0.931400	-0.079700
H	-2.939500	2.357000	-0.022400
H	-3.775400	2.202500	-2.331800
Cl	-4.734000	-0.052100	-3.830100
H	-4.476800	-2.003700	-1.765500
Cl	-3.639000	-2.387600	0.861600

MOLECULAR INFO

Charge:	0
Multiplicity:	1
Spin polarization:	0

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	2137.16
System	13.39
Elapsed	2179.02

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-424.0310	eV
Kinetic Energy	432.7273	eV
Coulomb (Steric+OrbInt) Energy	-43.0119	eV
XC Energy	-455.3848	eV
Solvation	-0.9399	eV
Dispersion Energy	-2.5990	eV
Total Bonding Energy	-493.2393	eV

Fit Test

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


Sum-of-Fragments:	0.00000000083781
Orthogonalized Fragments:	0.00043844212226
SCF:	0.00077616463896

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	-24.74920030
quad-xy	-10.54542584
quad-xz	15.12589469
quad-yy	20.01368382
quad-yz	-8.69419860
quad-zz	4.73551648

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	2165.72
System	11.94
Elapsed	2197.18

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