/SP ag_mcz_etoh_sp

Title:	/SP ag_mcz_etoh_sp
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/323365
Program:	AMS 2024.101
Author:	Zlatar, Matija
Formula:	C20H20AgCl4N2O2
Calculation type:	Single point (Solvation)
Method(s):	DFT ( TPSSh == Not Default == )
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

49
/SP ag_mcz_etoh_sp
Ag	11.695876	4.363070	5.578621
Cl	11.280826	1.004460	13.135401
Cl	0.625393	1.497595	9.052449
Cl	7.381365	4.666192	12.721680
Cl	3.588645	5.442845	6.964368
O	7.035770	3.250784	8.587606
H	13.376813	1.823929	4.190672
N	7.570743	4.210897	5.980546
N	9.694988	4.616816	5.705702
C	4.665812	3.260045	8.139662
C	8.805622	3.695174	6.047274
H	9.012827	2.666297	6.333491
C	6.015630	3.821978	7.814447
H	5.996529	4.924097	7.965829
C	8.340272	3.415233	12.008884
C	8.109591	3.065784	10.683503
C	4.553276	2.039051	8.789018
H	5.475186	1.521028	9.075510
C	7.055589	3.753495	9.900216
H	6.069034	3.607010	10.392130
H	7.236348	4.849921	9.889064
C	6.360298	3.540996	6.368144
H	6.495014	2.456540	6.233255
H	5.541061	3.874251	5.713695
C	3.495931	3.917926	7.780548
C	3.320376	1.485678	9.078149
H	3.240490	0.525350	9.593501
C	8.889249	2.058221	10.134687
H	8.711072	1.775326	9.093268
C	9.307966	2.794939	12.775036
H	9.468033	3.089676	13.815078
C	2.177655	2.171251	8.703174
C	9.000180	5.764181	5.422516
H	9.493135	6.680239	5.106933
C	7.671963	5.518464	5.596415
H	6.796387	6.151935	5.469878
C	2.247766	3.390348	8.053635
H	1.341069	3.926100	7.762209
C	9.866303	1.416929	10.875855
H	10.474911	0.623070	10.435626
C	10.064871	1.794729	12.191358
O	13.754680	4.094808	5.491969
H	14.259625	4.840559	5.879300
C	14.308868	3.760726	4.195615
H	15.327006	3.376638	4.364765
H	14.364394	4.674746	3.583732
C	13.427678	2.734247	3.574253
H	13.809603	2.459355	2.579876
H	12.402963	3.132331	3.438098

MOLECULAR INFO

Charge:	1
Multiplicity:	1

Solvation input

Solvent name:	Ethanol
Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.85000	Å
Dielectric Constant (EPSL)	24.55000
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
COSMO surface area:	1558.48375913
COSMO surface volume:	3152.96128362

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-264.816727	eV
Kinetic Energy	314.786888	eV
Coulomb (Steric+OrbInt) Energy	-58.203615	eV
XC Energy	-306.137115	eV
Solvation	-2.128911	eV
Dispersion Energy	-2.444944	eV
Total Bonding Energy	-318.944437	eV

Fit Test

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


Sum-of-Fragments:	0.00000000636485
Orthogonalized Fragments:	0.00088170879941
SCF:	0.00266861834795

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
20.11709006	8.00553601	10.00280722	12.811899

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
359.28757012	245.03661043	286.44216153	-197.12550682	121.27563001	-162.16206330

Timing

Factor
Cpu	202.73367500
System	3.41455700
Elapsed	206.62409401

Input file

Report data

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