sp_s12g_4_C

Title:	sp_s12g_4_C
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1627
Program:	ADF
Author:	Swart, Marcel
Formula:	C16H29CuN5O4S
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

56
sp_s12g_4_C
C	-3.220340	0.132510	0.428960
C	-2.456030	-0.775530	1.156430
C	-1.224690	-0.363870	1.646840
C	-0.784480	0.932960	1.382540
C	-1.576650	1.847730	0.694580
C	-2.813370	1.443040	0.204310
S	0.860640	1.425990	1.937920
O	0.870100	2.893730	2.026390
H	2.742910	-2.905380	-1.453200
O	1.171130	0.661970	3.154130
N	1.710100	0.922400	0.623970
Cu	1.187250	-0.694470	-0.354360
N	1.408620	2.590300	-1.515060
C	0.316040	2.177550	-2.464320
C	0.350470	0.714290	-2.878800
C	-0.165070	-0.276190	-1.866140
N	0.324700	-1.521430	-1.853050
C	-0.548160	-2.599720	-1.355380
C	0.249530	-3.743510	-0.741680
C	0.959860	-3.405410	0.564840
N	2.014670	-2.351480	0.460030
C	2.551500	-2.077990	1.814000
C	3.119290	-2.783680	-0.431780
C	2.776000	2.376990	-2.073490
C	1.219360	4.002080	-1.071350
H	3.505060	2.766750	-1.354010
H	-1.236040	2.872160	0.559810
H	-3.454000	2.129170	-0.345800
H	-2.830570	-1.779350	1.342360
H	-0.609220	-1.038830	2.238410
H	2.982930	-2.994340	2.252750
H	2.865750	2.904000	-3.031560
H	2.942170	1.303170	-2.211710
H	0.223340	-3.041820	1.298730
H	1.418710	-4.321030	0.983190
H	0.961680	-4.132380	-1.485270
H	-0.449440	-4.564220	-0.517700
H	-1.097600	-2.978950	-2.233410
H	-1.300480	-2.220130	-0.637340
H	1.393560	1.965850	-0.624450
H	-1.175650	-0.069340	-1.464850
H	1.340340	0.402310	-3.240010
H	-0.323240	0.639110	-3.753010
H	0.407830	2.825740	-3.347450
H	-0.636350	2.414900	-1.968370
H	1.750130	-1.699790	2.458840
H	3.329090	-1.308150	1.743530
H	2.709740	0.966310	0.892170
H	1.348650	4.669790	-1.932050
H	1.958050	4.224270	-0.293810
H	0.211330	4.112690	-0.659300
H	3.558970	-3.732860	-0.077020
H	3.892450	-2.004480	-0.431390
N	-4.503230	-0.317370	-0.130630
O	-5.234050	0.533800	-0.653410
O	-4.764470	-1.525240	-0.059020

MOLECULAR INFO

Charge:	1
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)	2.94000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	8.90000
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

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-265.1328	eV
Kinetic Energy	263.6374	eV
Coulomb (Steric+OrbInt) Energy	-20.9231	eV
XC Energy	-295.8333	eV
Solvation	-2.3791	eV
Dispersion Energy	-1.9068	eV
Total Bonding Energy	-322.5376	eV

Fit Test

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


Sum-of-Fragments:	0.00000000013557
Orthogonalized Fragments:	0.00036569856599
SCF:	0.00038552140359

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	-15.76905449
quad-xy	-4.03081752
quad-xz	-19.50775731
quad-yy	31.41987537
quad-yz	-35.71647623
quad-zz	-15.65082089

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	4837.40
System	46.73
Elapsed	4891.70

Report data

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