monomer_2pyr_spinorbit

Title:	monomer_2pyr_spinorbit
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/24020
Program:	ADF 2016
Author:	Petrus, Enric
Formula:	C10H10N4O8U
Calculation type:	Single point (Solvation)
Method(s):	DFT ( SAOP )
	VWN
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

33
monomer_2pyr_spinorbit
U	-0.077200	0.436400	0.133300
O	-2.272800	-0.387700	1.072200
H	-0.209600	6.330600	-2.507500
O	-2.321700	1.596700	0.176900
N	2.826500	0.220900	-0.509300
N	-2.979400	0.655900	0.775700
O	-4.173200	0.745700	1.040000
O	-0.486200	-0.292500	-1.470300
O	0.332600	1.165000	1.736800
O	4.021200	0.133600	-0.771300
H	0.081500	-5.464900	2.755100
O	2.118400	1.262400	-0.808800
O	2.171300	-0.719800	0.092000
N	-0.132800	2.786300	-0.916600
C	0.189800	3.879300	-0.188500
C	-0.483100	2.956700	-2.211700
C	0.174300	5.165000	-0.723500
C	-0.521500	4.210300	-2.816900
C	-0.187100	5.336000	-2.061400
H	0.466800	3.707900	0.851200
H	-0.738000	2.056500	-2.769900
H	-0.810000	4.292900	-3.864200
H	0.442500	6.012600	-0.093800
N	-0.023000	-1.914500	1.179100
C	0.248100	-2.081100	2.493600
C	-0.256200	-3.013600	0.426200
C	0.294900	-3.336900	3.093800
C	-0.226900	-4.301600	0.954900
C	0.054300	-4.468900	2.312400
H	0.431500	-1.176200	3.071800
H	-0.470900	-2.845000	-0.628500
H	-0.423700	-5.153800	0.305300
H	0.516400	-3.416000	4.157500

MOLECULAR INFO

Charge:

0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	3.18000	Å
Minimum Radius for new sphere (RMINSOLV)	0.50000	Å
Overlapping Factor (OFAC)	0.80000
Dielectric Constant (EPSL)	12.40000
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	-198.3537	eV
Kinetic Energy	15181.8765	eV
Coulomb (Steric+OrbInt) Energy	-11624.1387	eV
XC Energy	-260.3118	eV
Solvation	-0.9033	eV
Total Bonding Energy	-2716.3931	eV

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-66.48567447	3.17316608	14.80331192	61.89760124	-31.39647407	4.58807323

Report data

Creative Commons License

This HTML file

Creative Commons License