/uv opt_ncpDMF_2dep

Title:	/uv opt_ncpDMF_2dep_DMF
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4451
Program:	ADF 2019
Author:	Martins, Frederico
Formula:	C23H19N5O
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]

48
/uv opt_ncpDMF_2dep_DMF
C	1.949300	3.439200	1.264900
C	2.666800	2.447500	1.862000
C	2.381300	1.228200	1.109100
H	1.866900	4.479900	1.570200
H	3.288600	2.518000	2.751600
C	2.798700	-0.047900	1.525900
C	2.344000	-1.312500	1.078700
C	1.842400	-3.512700	1.183700
H	3.214400	-2.667100	2.687200
H	1.733800	-4.558000	1.463200
C	2.594700	-2.556500	1.800000
N	1.517700	-1.525000	0.034500
N	1.557200	1.494900	0.064700
C	0.111000	-3.419400	-0.642200
C	1.148600	-2.843700	0.092900
C	-0.790900	-2.731000	-1.507600
C	-0.647100	-1.437800	-2.100100
C	-1.963000	-1.076600	-2.425300
H	-2.626600	-4.094300	-1.332800
C	-2.554800	0.170700	-2.701800
C	-2.002400	1.424500	-2.400100
C	-2.713600	2.684100	-2.507500
N	-0.799200	1.604800	-1.780900
C	-1.917400	3.622400	-1.911700
H	-3.700900	2.826300	-2.940300
C	-0.739300	2.908900	-1.438000
H	-2.137200	4.675700	-1.752300
C	0.237900	3.473300	-0.580100
C	1.232600	2.813100	0.157400
C	-2.139900	-3.174400	-1.649700
N	-2.839900	-2.197700	-2.218900
H	-0.131000	-4.452800	-0.383500
H	0.116600	4.535600	-0.363000
H	-3.600700	0.178900	-3.016600
H	3.453000	-0.066700	2.398600
H	-3.852400	-2.199000	-2.290600
H	-0.754100	-0.105200	2.292100
O	-4.492800	0.976100	0.497000
C	-3.273400	1.069500	0.711700
H	-2.732700	2.025200	0.584300
N	-2.467500	0.079500	1.108000
C	-2.947700	-1.274200	1.253700
H	-3.945300	-1.355800	0.817800
H	-2.992200	-1.561000	2.313300
H	-2.264100	-1.954800	0.736700
C	-1.051300	0.298000	1.315300
H	-0.840400	1.368000	1.292200
H	-0.455300	-0.169400	0.524800

MOLECULAR INFO

Charge:	-2
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	1975.74
System	7.74
Elapsed	2124.28

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-280.4557	eV
Kinetic Energy	285.0295	eV
Coulomb (Steric+OrbInt) Energy	-9.2268	eV
XC Energy	-316.3303	eV
Solvation	-8.4842	eV
Dispersion Energy	-1.2322	eV
Total Bonding Energy	-330.6996	eV

Fit Test

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


Sum-of-Fragments:	0.00000000002850
Orthogonalized Fragments:	0.00028524250722
SCF:	0.00045894504752

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	-15.06850580
quad-xy	26.22001557
quad-xz	9.80407644
quad-yy	14.87041006
quad-yz	2.25421689
quad-zz	0.19809574

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	1009.86
System	4.04
Elapsed	1018.32

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