/ErCe ErCe

Title:	/ErCe ErCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1683
Program:	ADF 2013
Author:	González Fabra, Joan
Formula:	C 50 H 34 Ce 1 Er 1 N 5 O 19
Calculation type:	Geometry optimization (Phase gas)
Method(s):	DFT ( Becke88 Perdew86 )
	VWN
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å] (optimized)

110
/ErCe ErCe
Er	-4.000263	7.611741	11.766397
Ce	-3.662434	4.864310	14.695668
O	-4.747154	3.172641	15.982542
H	-6.381897	8.096671	9.455216
O	-6.113165	2.501338	17.675354
O	-5.218321	6.867200	13.686380
O	-5.691799	9.171782	12.047564
O	-6.500903	10.955108	10.449949
H	-5.931910	10.219048	10.846043
O	-2.085825	3.167969	14.818315
O	-0.165002	2.254460	15.634677
O	-2.577052	7.141895	13.557685
O	-2.968536	9.670201	12.448924
O	-2.986028	11.960947	11.364354
H	-3.186263	10.984361	11.542687
O	-3.982483	8.857075	9.854854
O	-3.557023	9.142430	7.640264
O	-3.659660	5.207898	12.096547
O	-4.666877	2.997817	13.386999
O	-5.124721	0.685486	14.611121
H	-4.907376	1.662057	14.639664
O	-3.549494	6.954837	16.158843
O	-3.080601	5.066378	17.158533
O	-3.008715	6.957917	18.304960
O	-1.443971	7.770542	10.934458
H	-1.403459	8.750863	10.908931
H	-0.891225	7.527423	11.706488
N	-6.023059	5.455564	15.736064
N	-1.141167	5.570958	14.965922
N	-3.494951	6.299623	9.732045
N	-3.203241	6.350486	17.256452
N	-6.204897	6.570590	10.847535
C	-5.702087	3.316266	16.845228
C	-6.391837	4.666732	16.755551
C	-7.360064	5.046189	17.681646
H	-7.604767	4.349622	18.482476
C	-7.946321	6.298974	17.545383
H	-8.682142	6.652430	18.268851
C	-7.584685	7.105279	16.472959
H	-8.032938	8.088902	16.365451
C	-6.624443	6.651052	15.561730
C	-6.187928	7.400853	14.352492
C	-6.877321	8.566595	14.008283
H	-7.718118	8.826788	14.635931
C	-6.648534	9.390016	12.891069
C	-7.531797	10.540795	12.615214
C	-8.519938	10.970783	13.523072
H	-8.609516	10.475643	14.486939
C	-9.375247	12.022432	13.242741
H	-10.123332	12.327593	13.973791
C	-9.262751	12.689860	12.016278
H	-9.931782	13.518275	11.780210
C	-8.295615	12.310691	11.103619
H	-8.177073	12.822232	10.148507
C	-7.415792	11.251067	11.384661
C	-0.885411	3.201489	15.318498
C	-0.352101	4.615918	15.467510
C	0.881945	4.902059	16.042876
H	1.479331	4.077149	16.428686
C	1.290510	6.233462	16.095545
H	2.241915	6.504018	16.555415
C	0.487321	7.220783	15.533808
H	0.818225	8.257343	15.529270
C	-0.732770	6.855752	14.954577
C	-1.638013	7.755121	14.194700
C	-1.403650	9.130097	14.153451
H	-0.610779	9.518985	14.781221
C	-2.108645	10.046316	13.346712
C	-1.822467	11.488991	13.442133
C	-1.108027	12.040842	14.522969
H	-0.824462	11.395803	15.352473
C	-0.792612	13.387865	14.582708
H	-0.246913	13.784071	15.438139
C	-1.194674	14.233970	13.540644
H	-0.947685	15.295839	13.572862
C	-1.921944	13.734470	12.474571
H	-2.263194	14.376082	11.662112
C	-2.262798	12.372665	12.414873
C	-3.635260	8.458844	8.665512
C	-3.322325	6.974887	8.591750
C	-2.888250	6.352093	7.425416
H	-2.765864	6.953600	6.525512
C	-2.613708	4.986205	7.473078
H	-2.242870	4.464807	6.589081
C	-2.813164	4.285358	8.657263
H	-2.589646	3.221431	8.713812
C	-3.277154	4.975881	9.782768
C	-3.599161	4.370697	11.102236
C	-3.910519	3.022095	11.153545
H	-3.786149	2.447360	10.243715
C	-4.496005	2.384119	12.279019
C	-4.962643	0.990396	12.182774
C	-5.161541	0.363271	10.935329
H	-5.008614	0.941125	10.025912
C	-5.587268	-0.948730	10.823865
H	-5.741740	-1.394835	9.841958
C	-5.824210	-1.688001	11.990863
H	-6.152603	-2.726150	11.924793
C	-5.654520	-1.105065	13.232328
H	-5.841062	-1.656550	14.153908
C	-5.241867	0.236541	13.361160
C	-6.750375	5.448552	11.349637
H	-6.220039	4.977875	12.176245
C	-7.931678	4.899282	10.859831
H	-8.323661	3.984872	11.305004
C	-8.583494	5.537757	9.809502
H	-9.513443	5.134887	9.404604
C	-8.028584	6.704213	9.289291
H	-8.504776	7.246932	8.472909
C	-6.843267	7.184741	9.834089

MOLECULAR INFO

Charge:	-1
Multiplicity:	5
Spin polarization:	4

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.16
System	0.12
Elapsed	0.44

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.42
System	0.11
Elapsed	0.64

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.19
System	0.11
Elapsed	0.38

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.19
System	0.11
Elapsed	0.37

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.21
System	0.11
Elapsed	0.38

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
0.00000000	0.00000000	0.00000000	0.00000000	0.00000000	0.00000000

Timing

Factor
Cpu	0.39
System	0.11
Elapsed	0.58

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-692.3145	eV
Kinetic Energy	615.6675	eV
Coulomb (Steric+OrbInt) Energy	34.9893	eV
XC Energy	-709.2478	eV
Total Bonding Energy	-750.9055	eV

Fit Test

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


Sum-of-Fragments:	0.00015952549380
Orthogonalized Fragments:	0.00679724976683
SCF:	0.03174880096213

MOs / SFO gross populations

AllHomo/Lumo range:

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
459.05109835	109.53675412	267.80137815	235.87726550	-343.83056782	-694.92836385

S**2

	exact	expectation value
Total S2 (S squared)	6.00000	6.00770

Timing

Factor
Cpu	76494.80
System	2162.23
Elapsed	79024.80

Input file

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole molecular moments

Quadrupole moment

Timing

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC atomic charges (spinA + spinB)

MDC spin density (spinA - spinB)

Multipole molecular moments

Quadrupole moment

S**2

Timing

Input file