opt_nIb_tBu_0

Title:	opt_nIb_tBu_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4741
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C34H42N2NiS2
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]

81
opt_nIb_tBu_0_1
Ni	-0.893700	0.910500	0.541900
H	0.371500	-4.566600	1.307200
N	1.768300	-0.412000	1.004200
N	0.031800	-1.717200	0.962000
C	-0.507200	1.390600	2.550000
H	-0.126900	0.524800	3.083900
C	-1.862900	1.606900	2.236200
H	-2.655800	0.938500	2.551800
C	-2.084000	3.101500	2.145100
H	1.098100	3.892600	-3.684200
C	-0.713700	3.666400	2.309100
H	-0.486800	4.726300	2.233700
C	0.176700	2.679400	2.543000
H	1.240400	2.809200	2.719400
C	0.415100	-0.412100	0.851500
C	2.242600	-1.695500	1.217300
C	1.124900	-2.537700	1.176600
C	-1.336200	-2.201700	0.881200
H	-1.976100	-1.312800	0.902000
H	-1.544700	-2.795300	1.778300
C	-1.624600	-2.996800	-0.363400
C	-1.368000	-2.451800	-1.623700
H	-0.950500	-1.449700	-1.702300
C	-1.662700	-3.174800	-2.773900
H	-1.459400	-2.740400	-3.751300
C	-2.224700	-4.447500	-2.679500
H	-2.454500	-5.012000	-3.581400
C	-2.491100	-4.992000	-1.426100
H	-2.928700	-5.985200	-1.342100
C	-2.189600	-4.268800	-0.274100
H	-2.395000	-4.700800	0.705000
C	2.600100	0.775000	1.007800
H	2.966900	0.944100	2.028100
H	1.932600	1.599100	0.748200
C	3.757100	0.737200	0.045300
C	3.621300	0.205000	-1.238200
H	2.663200	-0.209500	-1.542400
C	4.689800	0.233400	-2.127500
H	4.572000	-0.185700	-3.125400
C	5.905800	0.799500	-1.748300
H	6.741200	0.820700	-2.445800
C	6.046600	1.334300	-0.470300
H	6.993200	1.774600	-0.162500
C	4.977900	1.297500	0.422100
H	5.096800	1.707300	1.424700
C	3.518800	-2.196700	1.451600
H	4.388600	-1.547500	1.485600
C	3.633400	-3.572200	1.632700
H	4.615700	-4.001700	1.816100
C	2.515200	-4.415100	1.580100
H	2.646800	-5.485400	1.721400
C	1.237700	-3.912500	1.350600
S	-2.771500	1.066200	-0.629900
S	0.079800	1.119600	-1.499800
H	1.769200	2.264000	-3.457900
H	-4.247400	-1.337900	0.304300
C	-4.484200	0.810300	0.087200
C	-5.019300	1.991300	0.890100
H	-6.090700	1.847700	1.088100
H	-4.523600	2.095500	1.857000
H	-4.898500	2.929600	0.338700
C	-5.338800	0.651300	-1.174800
H	-5.314000	1.559400	-1.786900
H	-6.382400	0.456100	-0.891900
H	-4.988700	-0.186700	-1.787600
C	-4.573600	-0.478100	0.899500
H	-3.962200	-0.438300	1.805800
H	-5.611700	-0.656900	1.212900
C	0.393100	2.912000	-1.893700
C	-0.868700	3.755900	-1.774900
H	-0.659300	4.783700	-2.102100
H	-1.681000	3.345600	-2.380300
H	-1.219800	3.788400	-0.739400
C	1.493100	3.507400	-1.021900
H	1.187900	3.532800	0.028600
H	1.694100	4.542100	-1.332000
H	2.423900	2.939200	-1.111500
C	0.864600	2.872800	-3.349900
H	0.090500	2.465700	-4.008700
H	-2.568500	3.424900	1.215900
H	-2.746300	3.435600	2.961900

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	7784.90
System	18.02
Elapsed	7798.22

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-387.9004	eV
Kinetic Energy	433.7533	eV
Coulomb (Steric+OrbInt) Energy	-85.7193	eV
XC Energy	-452.4518	eV
Solvation	-0.4411	eV
Dispersion Energy	-2.5193	eV
Total Bonding Energy	-495.2786	eV

Fit Test

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


Sum-of-Fragments:	0.00000000065648
Orthogonalized Fragments:	0.00038927860817
SCF:	0.00068527662016

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	1.92682230
quad-xy	9.96114331
quad-xz	-5.52452452
quad-yy	8.15198188
quad-yz	3.74063123
quad-zz	-10.07880418

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	6918.27
System	12.82
Elapsed	6926.53

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