opt_nIVb_BzCl2_0

Title:	opt_nIVb_BzCl2_0_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4736
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
opt_nIVb_BzCl2_0_1
C	0.418700	-2.832200	-1.983800
H	2.388200	-1.901800	-2.199100
H	1.684500	-2.478300	-3.709900
Ni	-0.196100	-1.128000	-0.847600
C	-0.699800	-1.042300	-2.859500
C	-0.866800	-2.357500	-2.301600
C	0.664200	-0.754800	-2.891900
H	0.627200	-3.793400	-1.526100
C	1.444400	-2.025500	-2.727200
H	-1.504800	-0.384200	-3.169800
H	-1.813300	-2.866900	-2.159800
H	1.086200	0.185900	-3.230000
S	1.766400	-0.769800	0.524700
H	-5.273100	1.765000	-0.429900
N	-0.889400	1.741200	-0.689600
N	-2.661200	0.507500	-0.485400
C	-0.912900	-1.974900	0.747400
C	-1.320100	-3.314200	0.743800
C	-1.793400	-3.927500	1.905000
C	-1.865100	-3.219800	3.101300
C	-1.457400	-1.889700	3.121100
C	-0.995600	-1.277600	1.957800
H	-1.277600	-3.913700	-0.162000
H	-2.106400	-4.970700	1.865200
H	-2.239200	-3.697900	4.004600
H	-1.513000	-1.312800	4.043700
C	-1.301500	0.447500	-0.582500
C	-1.964400	2.613000	-0.668400
C	-3.107500	1.818500	-0.545100
C	-3.561600	-0.630500	-0.501700
H	-2.930300	-1.521900	-0.498600
H	-4.111500	-0.615500	-1.451300
C	-4.531900	-0.697600	0.648300
C	-4.259600	-0.134300	1.893500
H	-3.331500	0.408300	2.051300
C	-5.167500	-0.262000	2.939600
H	-4.940800	0.185200	3.905700
C	-6.359400	-0.957500	2.754500
H	-7.070700	-1.054300	3.572600
C	-6.639000	-1.522100	1.511700
H	-7.570900	-2.061500	1.352000
C	-5.731600	-1.388300	0.465600
H	-5.961000	-1.822700	-0.507000
C	0.470600	2.184400	-0.933400
H	0.492300	2.705500	-1.898000
H	1.070000	1.273100	-1.019500
C	1.044200	3.059000	0.146300
C	0.858400	2.756200	1.496000
H	0.246700	1.902000	1.774700
C	1.463600	3.528100	2.481300
H	1.311600	3.280900	3.530400
C	2.270400	4.608800	2.128400
H	2.745800	5.211000	2.900300
C	2.462200	4.915200	0.783800
H	3.087600	5.758900	0.498300
C	1.847100	4.146000	-0.200700
H	1.994900	4.392800	-1.251700
C	-2.040900	3.998600	-0.764500
H	-1.150500	4.614300	-0.854000
C	-3.313000	4.559100	-0.737000
H	-3.418400	5.639300	-0.807600
C	-4.461600	3.762800	-0.621000
H	-5.439300	4.238900	-0.604400
C	-4.381600	2.377800	-0.523900
H	-0.689900	-0.234800	2.004600
C	3.310700	-0.585800	-0.276900
C	3.791300	0.689300	-0.636800
C	5.013700	0.892500	-1.256000
C	5.817700	-0.208400	-1.537900
C	5.414300	-1.488300	-1.182900
C	4.182300	-1.662900	-0.557500
H	3.181400	1.555400	-0.395800
H	5.342900	1.895700	-1.514800
Cl	7.344600	0.012600	-2.327600
H	6.049000	-2.345300	-1.387800
Cl	3.752500	-3.284400	-0.119300

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	3518.82
System	11.15
Elapsed	3528.80

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-424.8519	eV
Kinetic Energy	432.0416	eV
Coulomb (Steric+OrbInt) Energy	-42.0061	eV
XC Energy	-455.3264	eV
Solvation	-0.6706	eV
Dispersion Energy	-2.4353	eV
Total Bonding Energy	-493.2487	eV

Fit Test

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


Sum-of-Fragments:	0.00000000083785
Orthogonalized Fragments:	0.00043880937044
SCF:	0.00078034760315

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	-12.83568042
quad-xy	17.33232879
quad-xz	0.85545176
quad-yy	10.67678508
quad-yz	6.83804878
quad-zz	2.15889535

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	2882.98
System	9.86
Elapsed	2892.11

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