/Solvent_Toluene/TS_CC TS_CC

Title:	/Solvent_Toluene/TS_CC TS_CC
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/6091
Program:	ADF 2016
Author:	González Fabra, Joan
Formula:	C 23 H 16 Cl 6 N 1 O 5 V 1
Calculation type:	Single point (Solvation)
Method(s):	DFT ( PBEc PBEx )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

52
/Solvent_Toluene/TS_CC TS_CC
O	-5.925800	1.308600	1.339700
C	-6.452700	0.115400	1.557500
C	-7.826200	-0.129900	1.337900
C	-8.378100	-1.387900	1.556200
C	-7.546900	-2.418300	1.996900
C	-6.187100	-2.211400	2.222700
C	-5.641600	-0.945800	2.013000
H	-1.698000	-0.899200	1.967800
H	-9.438000	-1.560500	1.379200
H	-5.553600	-3.029200	2.564400
H	-4.606100	-1.102600	-0.140600
V	-4.309100	2.053900	0.821500
H	-2.097600	0.703100	2.628800
O	-2.561400	2.542700	0.451500
N	-3.451900	0.017600	1.191500
O	-4.587500	1.608100	-1.026300
C	-1.379300	1.990200	0.200000
C	-1.053600	0.742800	0.766500
C	0.165800	0.135700	0.480300
C	1.068200	0.777000	-0.367900
C	0.778300	2.014800	-0.938800
C	-0.445900	2.613700	-0.651600
C	-2.039800	0.113200	1.701800
H	0.407200	-0.836700	0.908300
H	1.485500	2.504700	-1.605300
C	-3.686500	0.967900	-1.763300
C	-3.297400	1.470100	-3.026700
C	-2.312600	0.856200	-3.794800
C	-1.705900	-0.297500	-3.302000
C	-2.082600	-0.846900	-2.079000
C	-3.067200	-0.224800	-1.312700
H	-2.017800	1.280200	-4.752800
H	-1.601100	-1.753200	-1.713000
C	-3.541400	-0.850600	-0.031100
H	-2.994800	-1.787500	0.159400
C	-4.204600	-0.653900	2.313400
H	-3.686500	-1.590000	2.572200
H	-4.129600	0.023500	3.176300
Cl	-0.850400	4.147700	-1.367500
Cl	-8.837300	1.174400	0.781300
Cl	-0.430900	-1.058300	-4.234500
Cl	-8.233200	-4.006600	2.263200
Cl	-4.061600	2.921600	-3.623800
O	-5.054700	3.848700	0.631400
Cl	2.595400	0.005500	-0.740600
C	-3.561700	3.820600	2.904600
O	-4.039900	2.626700	2.811500
C	-4.610900	4.820200	1.379300
H	-2.615100	4.055300	2.392600
H	-3.823500	4.417400	3.791000
H	-5.338500	5.347300	2.013900
H	-3.734300	5.383900	1.028400

MOLECULAR INFO

Charge:

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.48000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	2.38000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-306.0497	eV
Kinetic Energy	292.5195	eV
Coulomb (Steric+OrbInt) Energy	-5.0955	eV
XC Energy	-309.9072	eV
Solvation	-0.3103	eV
Dispersion Energy	-1.5545	eV
Total Bonding Energy	-330.3977	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009673
Orthogonalized Fragments:	0.00033395006229
SCF:	0.00044930910409

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-34.98828353	3.61838862	-19.11322926	26.39412737	12.50503974	8.59415616

S**2

	exact	expectation value
Total S2 (S squared)	2.00000	2.01907

Report data

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