moss_c2_2

Title:	moss_c2_2_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/1616
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C18H39FeN3O
Calculation type:	Single point (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Hyperfine or Zeeman Interaction :	== Not Default ==
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

62
moss_c2_2_1
H	-0.821300	2.621700	-1.404200
H	-0.094100	4.222700	-1.373900
C	1.937700	2.519700	-1.316900
H	2.923300	2.189400	-0.981700
H	2.093600	3.451200	-1.867100
H	1.530600	1.791500	-2.021900
C	-2.739200	-1.964300	-0.754800
H	-1.859800	-2.022100	-1.404200
H	-3.609900	-2.192900	-1.373900
H	-2.681500	-2.743300	0.008900
C	-4.135400	-0.535000	0.763500
H	-4.031900	-1.205900	1.620100
H	-5.005400	-0.871200	0.193000
H	-4.351300	0.473100	1.125200
C	3.070700	-1.390000	-0.754800
H	2.681100	-0.599600	-1.404200
H	3.704000	-2.029800	-1.373900
H	-2.412700	1.148300	2.130500
H	-2.198700	1.839400	0.517800
H	-1.035000	3.693800	0.008900
C	-1.278600	-1.198900	1.687900
H	3.716500	-0.950600	0.008900
H	-2.143400	-1.818400	1.928200
H	-1.029200	-0.661400	2.602000
O	0.000000	0.000000	-1.937000
C	-0.399000	1.706700	1.687900
H	-0.503100	2.765500	1.928200
H	-0.058200	1.222000	2.602000
C	1.213300	-2.938000	-1.316900
H	0.434400	-3.626300	-0.981700
H	1.942000	-3.538700	-1.867100
H	0.786200	-2.221300	-2.021900
C	1.604300	3.848900	0.763500
H	0.971600	4.094700	1.620100
H	1.748200	4.770400	0.193000
H	2.585400	3.531800	1.125200
C	1.955300	-2.251700	-0.173800
C	1.896700	0.930700	1.256300
H	2.200900	1.515300	2.130500
H	2.692300	0.984400	0.517800
C	0.972300	2.819200	-0.173800
C	1.677600	-0.507800	1.687900
H	2.646500	-0.947000	1.928200
H	1.087400	-0.560600	2.602000
C	-1.754400	1.177200	1.256300
Fe	0.000000	0.000000	-0.397400
N	0.669500	1.520800	0.636200
N	-1.651800	-0.180600	0.636200
N	0.982300	-1.340200	0.636200
C	-2.927600	-0.567500	-0.173800
C	-0.142300	-2.107900	1.256300
H	0.211900	-2.663700	2.130500
H	-0.493600	-2.823800	0.517800
C	-3.151000	0.418300	-1.316900
H	-3.357700	1.436900	-0.981700
H	-4.035600	0.087600	-1.867100
H	-2.316800	0.429800	-2.021900
C	2.531100	-3.313800	0.763500
H	3.060300	-2.888800	1.620100
H	3.257200	-3.899200	0.193000
H	1.765900	-4.004900	1.125200
C	-0.331500	3.354300	-0.754800

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)	2.76000	Å
Dielectric Constant (EPSL)	37.50000
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	-246.2905	eV
Kinetic Energy	319.7238	eV
Coulomb (Steric+OrbInt) Energy	-97.2374	eV
XC Energy	-307.6740	eV
Solvation	-6.5005	eV
Dispersion Energy	-2.1228	eV
Total Bonding Energy	-340.1014	eV

Fit Test

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


Sum-of-Fragments:	0.00000002713306
Orthogonalized Fragments:	0.00066530828161
SCF:	0.00050674291995

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	10.66509209
quad-xy	-0.00010404
quad-xz	0.00082577
quad-yy	10.68563500
quad-yz	-0.00516674
quad-zz	-21.35072709

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	-0.00000

Timing

Factor
Cpu	1670.18
System	7.00
Elapsed	1677.37

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing