ts2_III-IVa_tBu_0

Title:	ts2_III-IVa_tBu_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4717
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C36H38N2NiS
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]

78
ts2_III-IVa_tBu_0_1
C	-1.602800	-0.950700	2.517000
H	-2.496200	0.990600	2.076000
H	-2.002800	0.768200	3.775000
Ni	-0.586400	-0.522500	0.695000
C	0.523900	-0.099500	2.422700
C	-0.254600	-1.312500	2.520500
C	-0.350100	0.973300	2.404100
H	-2.430700	-1.649100	2.562300
C	-1.737600	0.526800	2.726900
H	1.604600	-0.053200	2.346100
H	0.158800	-2.313200	2.584300
H	-0.057500	2.009000	2.277300
C	-6.054900	1.208100	0.135000
H	4.050300	-1.529300	-2.627700
N	0.725900	1.074000	-1.408300
N	1.681200	-0.849700	-1.101700
H	-6.982100	0.615500	0.106000
H	-5.919000	1.581100	1.156300
H	-6.181200	2.070900	-0.528400
C	-5.091800	-0.155800	-1.716500
H	-5.203200	0.680000	-2.416000
H	-6.005300	-0.768300	-1.763900
H	-4.250800	-0.771100	-2.046800
C	-4.724100	-0.833600	0.654600
H	-4.583100	-0.493300	1.686300
H	-5.630400	-1.456500	0.622300
C	0.648600	-0.068500	-0.677800
C	1.799100	1.033000	-2.281800
C	2.416200	-0.207300	-2.082600
C	2.039200	-2.138400	-0.541500
H	2.557900	-2.704500	-1.323600
H	1.112800	-2.674800	-0.325600
C	2.891900	-2.049900	0.700800
C	3.746900	-0.973500	0.942300
H	3.815900	-0.157000	0.226800
C	4.507100	-0.921300	2.107300
H	5.161900	-0.070400	2.284500
C	4.426300	-1.948700	3.043600
H	5.014900	-1.904000	3.957700
C	3.584300	-3.031800	2.803800
H	3.511100	-3.838400	3.530700
C	2.822600	-3.080300	1.640100
H	2.156100	-3.924500	1.466000
C	-0.140000	2.222000	-1.234700
H	-1.143500	1.841600	-0.998700
H	-0.215800	2.731700	-2.202300
C	0.318500	3.179600	-0.164100
C	1.631900	3.218300	0.304400
H	2.382000	2.547200	-0.108200
C	1.996000	4.099200	1.320100
H	3.023000	4.110300	1.680200
C	1.051200	4.957000	1.876200
H	1.334100	5.640200	2.674500
C	-0.261100	4.929000	1.407100
H	-1.010200	5.588200	1.841900
C	-0.624500	4.045300	0.396600
H	-1.659600	3.996200	0.060800
C	2.293200	1.955300	-3.198800
H	1.824700	2.924400	-3.346700
C	3.426600	1.584900	-3.912600
H	3.845400	2.277700	-4.638800
C	4.047500	0.343000	-3.711100
H	4.937600	0.093800	-4.283800
C	3.556800	-0.574900	-2.789800
H	-1.543700	-0.694600	-2.165500
S	-3.331000	1.395900	-0.237000
C	-1.276600	-1.922000	-0.410400
C	-1.455500	-3.211900	0.105800
C	-2.009200	-4.228500	-0.673900
C	-2.389600	-3.977700	-1.988500
C	-2.208500	-2.700900	-2.515900
C	-1.651200	-1.688400	-1.738600
H	-1.177500	-3.450200	1.129600
H	-2.143200	-5.220000	-0.242500
H	-2.822500	-4.769500	-2.597400
H	-2.505500	-2.486700	-3.542100
H	-3.867200	-1.454000	0.379500
C	-4.858800	0.357400	-0.295300

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	2149.56
System	12.52
Elapsed	2189.45

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-399.6570	eV
Kinetic Energy	431.1516	eV
Coulomb (Steric+OrbInt) Energy	-69.9477	eV
XC Energy	-451.2368	eV
Solvation	-0.8212	eV
Dispersion Energy	-2.4173	eV
Total Bonding Energy	-492.9284	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044443
Orthogonalized Fragments:	0.00039895747232
SCF:	0.00071348239095

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	-28.36848621
quad-xy	17.50977189
quad-xz	-10.68860492
quad-yy	8.19378318
quad-yz	-4.14930566
quad-zz	20.17470302

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	-0.00000

Timing

Factor
Cpu	1953.42
System	10.29
Elapsed	1982.35

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