Ru(V)=O(MeTPEN)

Title:	Ru(V)=O(MeTPEN)
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4746
Program:	ADF 2019
Author:	Ahsan, Faiza
Formula:	C21H25N5ORu
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]

53
Ru(V)=O(MeTPEN)
Ru	-0.024100	0.243900	-0.561700
N	0.171400	-0.037800	1.655700
N	2.055300	0.401000	-0.352800
N	-2.095500	0.156400	-0.421800
N	-0.344700	2.251100	0.150500
N	0.161400	-1.791200	-0.261700
O	-0.013800	0.683300	-2.199000
C	2.551500	0.281700	0.893200
C	-0.511600	-1.316500	1.984300
H	-1.593800	-1.151400	1.963100
H	-0.254900	-1.650800	2.994500
C	1.627300	-0.135900	1.993800
H	1.853600	-1.179500	2.235100
H	1.832200	0.438300	2.902000
C	-0.129400	-2.315400	0.949300
C	3.903800	0.476100	1.138900
H	4.278200	0.387900	2.154600
C	-0.048500	2.353600	1.616100
H	-0.548300	3.241600	2.013200
H	1.028400	2.507700	1.715400
C	2.872700	0.680800	-1.386600
H	2.408800	0.768300	-2.364100
H	0.326800	-5.585000	0.232300
C	0.280600	-4.508900	0.091500
C	0.510900	3.243100	-0.564400
H	0.313600	3.196700	-1.634600
H	1.561100	3.035600	-0.363900
C	-4.219000	-0.910700	-0.343200
H	-4.797800	-1.821100	-0.459200
C	-2.668000	1.340700	-0.108200
C	4.751800	0.770100	0.082600
H	5.812400	0.924600	0.260300
C	-2.854100	-0.947000	-0.549900
H	-2.347900	-1.866900	-0.821700
H	0.266100	4.238900	-0.180900
C	4.228300	0.864100	-1.202100
H	4.854000	1.088300	-2.060100
C	-4.028300	1.433000	0.134100
H	-4.461800	2.392300	0.398900
C	0.593000	-3.946800	-1.139600
C	0.538200	-2.573900	-1.290900
H	0.888400	-4.553700	-1.989400
H	0.783000	-2.087900	-2.229200
C	-0.071200	-3.682500	1.151300
H	-0.295400	-4.082600	2.135100
C	-0.483600	1.110300	2.329200
H	-0.208600	1.153400	3.387600
H	-1.565400	0.970100	2.274200
C	-4.812800	0.292900	0.019500
H	-5.881300	0.345200	0.208500
C	-1.785300	2.538400	-0.164600
H	-1.812600	2.918500	-1.191600
H	-2.141600	3.336900	0.492200

MOLECULAR INFO

Charge:	3
Multiplicity:	2
Spin polarization:	1

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

Timing

Factor
Cpu	847.38
System	6.94
Elapsed	857.20

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-286.3790	eV
Kinetic Energy	276.5976	eV
Coulomb (Steric+OrbInt) Energy	-13.0575	eV
XC Energy	-288.3510	eV
Solvation	-13.1358	eV
Dispersion Energy	-1.5600	eV
Total Bonding Energy	-325.8857	eV

Fit Test

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


Sum-of-Fragments:	0.00000000009716
Orthogonalized Fragments:	0.00032064338629
SCF:	0.00044232946144

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	29.31194636
quad-xy	-2.26684535
quad-xz	-3.30840612
quad-yy	14.85516077
quad-yz	4.41843215
quad-zz	-44.16710713

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75567

Timing

Factor
Cpu	790.33
System	7.09
Elapsed	799.74

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