/LaCe LaCe

Title:	/LaCe LaCe
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/1679
Program:	ADF 2013
Author:	González Fabra, Joan
Formula:	C 50 H 34 Ce 1 La 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
/LaCe LaCe
Ce	-2.943923	4.831124	17.731505
La	-3.027379	7.498288	20.926495
O	-1.275867	3.282093	17.327591
O	0.541398	2.536920	16.174263
O	-1.806436	7.211668	18.806620
O	-1.878113	9.668032	20.258708
O	-1.556297	11.838838	21.523871
H	-1.842315	10.895532	21.291036
O	-4.018502	3.098931	16.491934
O	-5.586603	2.298032	15.050031
O	-4.526151	6.635438	19.040413
O	-4.922721	9.070726	20.640761
O	-5.775709	11.021912	22.020994
H	-5.273103	10.189154	21.743203
O	-2.903126	8.449197	23.134309
O	-2.232921	8.450076	25.313784
O	-2.566946	5.019899	20.367020
O	-3.614567	2.827958	19.041279
O	-3.886842	0.531675	17.667045
H	-3.804622	1.528737	17.664106
O	-3.203492	6.999441	16.409371
O	-2.738373	5.210511	15.239594
O	-2.990122	7.153349	14.211696
O	-0.273704	7.483316	21.360922
H	0.085379	6.886425	20.669603
H	-0.059213	8.385611	21.036985
N	-0.519743	5.756672	17.134994
N	-5.457637	5.225835	17.031989
N	-2.205118	5.913977	22.845401
N	-2.977012	6.482040	15.238732
N	-5.209104	6.249172	22.100353
C	-0.180290	3.419356	16.638862
C	0.224246	4.871875	16.461639
C	1.318908	5.252206	15.691433
H	1.882660	4.478161	15.172334
C	1.636589	6.606700	15.624918
H	2.471982	6.952275	15.014445
C	0.896776	7.519893	16.368481
H	1.167848	8.573246	16.360138
C	-0.178926	7.062310	17.138295
C	-0.966311	7.882049	18.097827
C	-0.704755	9.251416	18.229833
H	-0.017046	9.688197	17.515830
C	-1.195939	10.104884	19.238766
C	-0.858515	11.540187	19.218960
C	-0.347840	12.175401	18.070338
H	-0.278203	11.610863	17.142339
C	0.028159	13.508165	18.074669
H	0.409871	13.971501	17.165716
C	-0.101073	14.254882	19.253280
H	0.198304	15.303551	19.271943
C	-0.627077	13.675194	20.394216
H	-0.757717	14.240350	21.317000
C	-1.031046	12.329723	20.392427
C	-5.132506	3.137851	15.830899
C	-5.958462	4.376613	16.123897
C	-7.184663	4.589400	15.499483
H	-7.521731	3.852985	14.771034
C	-7.917923	5.717241	15.850975
H	-8.891385	5.912689	15.399304
C	-7.404977	6.592408	16.800886
H	-7.987439	7.454358	17.117196
C	-6.153992	6.331220	17.371597
C	-5.517793	7.179380	18.413518
C	-6.031868	8.463172	18.625222
H	-6.797388	8.786309	17.931461
C	-5.719788	9.365424	19.658697
C	-6.368196	10.689799	19.692690
C	-6.983444	11.252987	18.559035
H	-6.915488	10.729643	17.606985
C	-7.630790	12.476712	18.608297
H	-8.082746	12.892621	17.708695
C	-7.681876	13.178341	19.819264
H	-8.194022	14.139968	19.872618
C	-7.064775	12.670007	20.949220
H	-7.069867	13.209298	21.896275
C	-6.383384	11.443371	20.900330
C	-2.378605	7.929061	24.204697
C	-1.924215	6.482469	24.024199
C	-1.263088	5.784327	25.032035
H	-1.061734	6.296478	25.972144
C	-0.876242	4.470110	24.780501
H	-0.325590	3.901956	25.532007
C	-1.194232	3.878642	23.562075
H	-0.886674	2.857028	23.345653
C	-1.885438	4.631041	22.606191
C	-2.347436	4.119096	21.282564
C	-2.591248	2.761348	21.165608
H	-2.325375	2.135089	22.008704
C	-3.256007	2.156922	20.064737
C	-3.569789	0.717250	20.095717
C	-3.598728	-0.000731	21.309184
H	-3.442845	0.539169	22.241341
C	-3.863155	-1.357963	21.362820
H	-3.891493	-1.875303	22.321166
C	-4.100621	-2.050762	20.167875
H	-4.300355	-3.123075	20.186448
C	-4.094930	-1.380056	18.960094
H	-4.285473	-1.895792	18.018934
C	-3.853589	0.007598	18.891651
C	-5.743164	5.120351	21.603057
H	-5.299587	4.738530	20.683379
C	-6.807137	4.459254	22.209916
H	-7.196004	3.542645	21.766651
C	-7.347991	4.992117	23.376546
H	-8.183275	4.498863	23.876916
C	-6.804349	6.166133	23.892492
H	-7.196025	6.622113	24.801705
C	-5.736948	6.759755	23.226694
H	-5.273873	7.673168	23.602325

MOLECULAR INFO

Charge:	-1
Multiplicity:	2
Spin polarization:	1

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	0.11
Elapsed	0.35

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	0.44
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	0.36
System	0.12
Elapsed	0.54

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	0.18
System	0.10
Elapsed	0.36

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	0.10
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	0.21
System	0.11
Elapsed	0.41

Input file

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-692.1083	eV
Kinetic Energy	647.9579	eV
Coulomb (Steric+OrbInt) Energy	8.2732	eV
XC Energy	-717.3319	eV
Total Bonding Energy	-753.2091	eV

Fit Test

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


Sum-of-Fragments:	0.00005076622132
Orthogonalized Fragments:	0.00677350328264
SCF:	0.03206768600809

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
684.17302539	91.48547231	254.47768091	443.32209325	-631.95317103	-1127.49511864

S**2

	exact	expectation value
Total S2 (S squared)	0.75000	0.75266

Timing

Factor
Cpu	108885.77
System	2338.24
Elapsed	111727.93

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