opt_nIb_BzCl2_0

Title:	opt_nIb_BzCl2_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4737
Program:	ADF 2019
Author:	Mollfulleda, Rosa
Formula:	C38H30Cl4N2NiS2
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]

77
opt_nIb_BzCl2_0_1
Ni	0.398600	-0.427800	-0.572500
H	-0.875300	-4.263600	3.434600
N	-2.225400	-1.664500	0.155200
N	-0.515300	-2.305000	1.336500
C	0.290700	-2.181400	-1.827700
H	0.256500	-3.051100	-1.178700
C	1.442700	-1.433100	-2.085200
H	2.416500	-1.693000	-1.688200
C	1.278800	-0.781400	-3.435100
H	1.442600	0.303000	-3.441800
C	-0.102900	-1.164900	-3.845400
H	-0.574600	-0.820500	-4.761400
C	-0.660400	-1.967800	-2.918700
H	-1.649800	-2.412400	-2.962800
C	-0.887500	-1.488700	0.315000
C	-2.702600	-2.604500	1.057200
C	-1.603800	-3.010800	1.822700
C	0.840800	-2.437600	1.839600
H	1.479900	-1.842600	1.172900
H	1.150100	-3.484600	1.740200
C	1.010600	-1.973700	3.263000
C	0.357700	-0.835100	3.739300
H	-0.314400	-0.280400	3.086800
C	0.555800	-0.406000	5.047400
H	0.037200	0.480500	5.408100
C	1.413000	-1.106600	5.893900
H	1.564900	-0.771700	6.918200
C	2.068800	-2.241400	5.423500
H	2.735000	-2.799100	6.079000
C	1.865100	-2.673600	4.115800
H	2.371200	-3.569300	3.757200
C	-3.054400	-0.983800	-0.817200
H	-3.557200	-1.744000	-1.428800
H	-2.378300	-0.438400	-1.480600
C	-4.078300	-0.030700	-0.253200
C	-4.096600	0.375400	1.078400
H	-3.355100	-0.005800	1.775400
C	-5.045000	1.293100	1.521300
H	-5.042300	1.605600	2.563600
C	-5.975500	1.825600	0.635300
H	-6.707900	2.552200	0.981200
C	-5.958600	1.426900	-0.700000
H	-6.676100	1.842600	-1.405000
C	-5.020500	0.500200	-1.137800
H	-5.010400	0.195700	-2.183900
C	-3.971300	-3.130800	1.268300
H	-4.827400	-2.811000	0.680800
C	-4.096000	-4.082700	2.275500
H	-5.072100	-4.520000	2.472400
C	-2.995900	-4.486000	3.044800
H	-3.136000	-5.229300	3.826200
C	-1.726800	-3.955400	2.834400
S	2.062500	1.081000	-0.624900
S	-0.483200	1.217600	0.670600
H	2.026100	-1.193400	-4.132300
C	3.541200	0.665700	-1.496000
C	3.863400	1.353300	-2.676600
C	5.040000	1.131700	-3.376200
C	5.940600	0.188400	-2.891200
C	5.677900	-0.513700	-1.720900
C	4.491300	-0.266900	-1.037900
H	3.155600	2.089900	-3.050600
H	5.254500	1.680700	-4.289000
Cl	7.413600	-0.118900	-3.745800
H	6.388200	-1.241600	-1.340500
Cl	4.226700	-1.166300	0.421800
C	-1.427000	2.151800	-0.460400
C	-1.419400	1.934200	-1.849000
C	-2.254200	2.625100	-2.713200
C	-3.112500	3.590900	-2.200200
C	-3.112900	3.886800	-0.843100
C	-2.273900	3.178100	0.005700
H	-0.741800	1.188700	-2.257600
H	-2.238600	2.410500	-3.778500
Cl	-4.200900	4.433900	-3.252600
H	-3.769500	4.652200	-0.440500
Cl	-2.289900	3.593000	1.685200

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	4669.60
System	30.60
Elapsed	4910.12

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-436.6394	eV
Kinetic Energy	434.5523	eV
Coulomb (Steric+OrbInt) Energy	-29.9194	eV
XC Energy	-460.2189	eV
Solvation	-0.6837	eV
Dispersion Energy	-2.6484	eV
Total Bonding Energy	-495.5573	eV

Fit Test

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


Sum-of-Fragments:	0.00000000144306
Orthogonalized Fragments:	0.00047239299465
SCF:	0.00080105505527

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	-14.09788974
quad-xy	1.79418266
quad-xz	3.00789570
quad-yy	-5.76539907
quad-yz	-8.82836718
quad-zz	19.86328880

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	3476.09
System	14.55
Elapsed	3885.24

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