opt_nIVb_tBu_0

Title:	opt_nIVb_tBu_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4738
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
opt_nIVb_tBu_0_1
C	-1.428200	-2.763100	2.247500
H	-3.462800	-1.974500	2.241100
H	-2.868600	-2.451400	3.856000
Ni	-0.849000	-1.117800	1.089100
C	-0.524700	-0.870600	3.146900
C	-0.206700	-2.186100	2.670400
C	-1.901700	-0.687500	3.036700
H	-1.515200	-3.766000	1.843500
C	-2.576300	-2.021500	2.877200
H	0.196100	-0.133700	3.486800
H	0.778700	-2.638100	2.658000
H	-2.416300	0.240700	3.262300
C	-5.123900	-1.729500	-1.003200
H	4.270900	1.748300	1.138400
N	-0.113200	1.783800	0.896500
N	1.654700	0.531800	0.916900
H	-5.665900	-2.466700	-1.613300
H	-5.486600	-1.801100	0.027900
H	-5.367400	-0.730800	-1.383200
C	-3.165600	-1.918100	-2.532600
H	-3.345600	-0.918700	-2.943300
H	-3.718700	-2.649400	-3.140500
H	-2.098000	-2.132500	-2.620800
C	-3.315900	-3.375100	-0.513200
H	-3.668500	-3.474400	0.517700
H	-3.823000	-4.139500	-1.118700
C	0.290200	0.481500	0.865500
C	0.968900	2.645300	0.981900
C	2.107900	1.836900	1.003700
C	2.549300	-0.605500	1.008800
H	1.920800	-1.497300	0.987100
H	3.048100	-0.572000	1.985900
C	3.578400	-0.690200	-0.088600
C	3.377900	-0.123400	-1.345500
H	2.465000	0.429500	-1.550200
C	4.335100	-0.263900	-2.344700
H	4.162600	0.185000	-3.321200
C	5.506400	-0.975900	-2.100400
H	6.256600	-1.082400	-2.881800
C	5.714500	-1.545000	-0.845600
H	6.629200	-2.098200	-0.640400
C	4.757200	-1.398800	0.153300
H	4.930300	-1.837900	1.135500
C	-1.485100	2.270500	0.901000
H	-1.623900	2.883300	1.799300
H	-2.136400	1.396400	0.983700
C	-1.839700	3.060500	-0.331300
C	-1.640900	2.516800	-1.602100
H	-1.239400	1.510500	-1.691600
C	-1.985800	3.237500	-2.739500
H	-1.826400	2.802300	-3.724600
C	-2.545000	4.509700	-2.620800
H	-2.816000	5.073200	-3.511800
C	-2.756200	5.054100	-1.357000
H	-3.191600	6.046400	-1.253900
C	-2.401600	4.332100	-0.219100
H	-2.562100	4.765600	0.767700
C	1.059000	4.032000	1.062100
H	0.178100	4.665900	1.037500
C	2.335000	4.574500	1.174900
H	2.447800	5.654300	1.240900
C	3.477100	3.761600	1.207100
H	4.457600	4.223300	1.300300
C	3.385300	2.376800	1.120200
H	-0.222200	-0.378800	-1.750200
S	-2.814500	-0.625000	-0.102400
C	0.014400	-2.024600	-0.387700
C	0.512300	-3.328300	-0.273500
C	1.140200	-3.960400	-1.348700
C	1.287500	-3.305400	-2.567000
C	0.794800	-2.009700	-2.695200
C	0.171600	-1.382700	-1.620300
H	0.426200	-3.883600	0.657700
H	1.518700	-4.974700	-1.221700
H	1.784800	-3.795100	-3.402300
H	0.903700	-1.473400	-3.637500
H	-2.242100	-3.576900	-0.530400
C	-3.618600	-1.991500	-1.074000

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	6961.39
System	13.65
Elapsed	6971.07

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-400.9769	eV
Kinetic Energy	431.7622	eV
Coulomb (Steric+OrbInt) Energy	-69.4624	eV
XC Energy	-451.6376	eV
Solvation	-0.4184	eV
Dispersion Energy	-2.4476	eV
Total Bonding Energy	-493.1807	eV

Fit Test

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


Sum-of-Fragments:	0.00000000044456
Orthogonalized Fragments:	0.00039747862354
SCF:	0.00071945858460

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	-13.70825744
quad-xy	-10.28297008
quad-xz	-1.35919466
quad-yy	9.09322601
quad-yz	-3.55011569
quad-zz	4.61503143

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	6408.28
System	11.74
Elapsed	6416.47

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