small-nd-et-dimer

Title:	small-nd-et-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305325
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C24H96B12Nd2P6
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)
Temperature	298.1 K
Pressure	1.0 bar

ATOM INFO

Atomic coordinates [Å] (optimized)

140
small-nd-et-dimer
Nd	1.651771	1.557829	-2.612178
Nd	-1.721866	-1.629819	2.726963
P	-3.824087	0.140945	4.760353
P	3.861334	-0.174299	-4.607042
P	1.719780	1.186184	1.904810
P	-1.854189	-1.175634	-1.781202
C	-5.433580	-0.389350	5.516994
C	5.473540	0.408026	-5.319735
C	3.435394	0.566851	2.257040
C	-3.521173	-0.411249	-2.081500
H	-5.339819	-0.248998	6.612727
H	5.395256	0.333160	-6.422336
H	4.150374	1.311905	1.856141
H	-4.282943	-1.101009	-1.668215
H	-6.212867	0.309933	5.153041
H	6.255933	-0.304126	-4.988249
H	3.551148	0.538833	3.358701
H	-3.663801	-0.361931	-3.179265
C	-5.810226	-1.843236	5.186043
C	5.833969	1.844130	-4.903113
C	3.704472	-0.816222	1.638872
C	-3.664455	0.981850	-1.444232
H	-5.904492	-1.996616	4.094690
H	5.936684	1.931528	-3.805380
H	2.989805	-1.573008	2.015943
H	-2.910356	1.688038	-1.841647
H	-6.779968	-2.101758	5.655124
H	6.795173	2.144677	-5.364669
H	4.727203	-1.153261	1.897630
H	-4.668368	1.395119	-1.663207
H	-5.047567	-2.551651	5.561240
H	5.058467	2.564221	-5.226707
H	3.627709	-0.781467	0.534775
H	-3.551787	0.930112	-0.344035
C	3.665854	-1.938616	-5.146450
C	1.653102	2.908688	2.598051
C	-1.951629	-2.884973	-2.502783
H	2.734004	-2.284163	-4.655819
H	0.591014	3.214828	2.511428
H	-0.917650	-3.281285	-2.451246
H	4.498846	-2.514550	-4.695607
H	1.872944	2.827774	3.681393
H	-2.193963	-2.765756	-3.577760
C	3.591355	-2.156400	-6.665737
C	2.569194	3.933958	1.912330
C	-2.930798	-3.843603	-1.807424
H	3.637408	3.661098	2.011272
H	-3.973672	-3.475857	-1.859808
H	3.416200	-3.227014	-6.891076
H	2.435012	4.932917	2.372290
H	-2.901905	-4.837498	-2.296111
H	2.766749	-1.570519	-7.113855
H	2.341645	4.020029	0.833209
H	-2.673665	-3.978772	-0.740095
B	-2.372843	-0.997171	5.401803
B	2.379114	0.909308	-5.272327
B	1.570035	1.293662	-0.018658
B	-1.669266	-1.330108	0.135260
H	-2.282960	-1.016768	6.619721
H	2.290827	0.942532	-6.489381
H	2.672842	1.673719	-0.441370
H	-2.780565	-1.664970	0.574461
H	-1.331653	-0.572355	4.878444
H	1.356837	0.429251	-4.754885
H	0.709207	2.112101	-0.382460
H	-0.841055	-2.194521	0.465994
H	-2.606867	-2.131124	4.951230
H	2.564311	2.049495	-4.816030
H	1.319970	0.196828	-0.529836
H	-1.357119	-0.255452	0.658570
B	-3.949272	0.093588	2.809994
B	3.913247	-0.130274	-2.653893
B	0.483559	0.095190	2.920797
B	-0.557609	-0.158759	-2.799685
H	-4.109374	-1.098191	2.492007
H	4.032522	1.059929	-2.314672
H	0.552966	-1.043838	2.435124
H	-0.602817	0.982791	-2.316461
H	-2.838444	0.465090	2.383582
H	2.790212	-0.537325	-2.291022
H	-0.659554	0.556664	2.761006
H	0.572188	-0.648585	-2.624568
H	-4.840884	0.804392	2.372778
H	4.800375	-0.824069	-2.181863
H	0.820870	0.107009	4.095399
H	-0.882659	-0.156631	-3.977894
B	2.963416	4.067832	-2.543162
B	-3.073882	-4.117229	2.645544
B	-0.057815	3.587865	-3.510222
B	-0.016369	-3.688501	3.547375
H	3.829310	4.886852	-2.277137
H	-1.104235	4.108032	-3.863364
H	1.028588	-4.231780	3.868619
H	3.433765	3.128860	-3.201000
H	-3.509202	-3.190505	3.343972
H	-0.119229	3.200121	-2.323415
H	0.033001	-3.266901	2.371943
H	2.437053	3.619170	-1.513010
H	-2.582297	-3.648241	1.607442
H	0.223241	2.614184	-4.230250
H	-0.275971	-2.733157	4.298999
P	1.463992	4.817686	-3.548274
P	-1.548038	-4.906407	3.577547
H	-3.956204	-4.922303	2.391488
C	1.932108	5.230664	-5.294354
C	3.270457	5.971794	-5.440402
H	1.095633	5.809700	-5.734807
H	1.965980	4.259438	-5.825743
H	3.480495	6.179021	-6.508470
H	3.265894	6.940858	-4.904021
H	4.103074	5.365127	-5.036097
C	0.965750	6.422990	-2.757615
C	0.538977	6.261467	-1.289325
H	0.135922	6.839474	-3.362957
H	1.827140	7.115292	-2.837657
H	0.243464	7.242099	-0.867155
H	-0.323268	5.573746	-1.196708
H	1.365773	5.858688	-0.673880
C	-1.967634	-5.376917	5.321142
C	-3.297268	-6.130788	5.480556
H	-1.992131	-4.422260	5.882535
H	-1.116198	-5.963678	5.720847
H	-3.476306	-6.372593	6.546989
H	-4.144360	-5.517614	5.118438
H	-3.301735	-7.082802	4.914426
C	-1.079014	-6.483336	2.715234
C	-0.707610	-6.270598	1.238269
H	-1.935989	-7.180100	2.803378
H	-0.226749	-6.918094	3.274747
H	-0.420896	-7.234547	0.773723
H	-1.559374	-5.854866	0.667046
H	0.145804	-5.573248	1.136475
H	4.533457	-1.860104	-7.166937
C	-3.580701	1.885896	5.343515
C	-2.301993	2.537934	4.790232
H	-3.557848	1.858682	6.451497
H	-4.477150	2.462830	5.039207
H	-2.197907	3.567326	5.186575
H	-1.399726	1.965127	5.076838
H	-2.327846	2.596407	3.685625

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO

Symmetry


Symmetry group of the molecule	c1
Symmetry operators:	c1(z)


Charge	-0
Multiplicity	7

Bond distances

Atom1	Atom2	Distance
Nd1	B56	2.833020
Nd1	B87	2.832895
Nd1	B72	2.822358
Nd1	B74	2.804139
Nd1	B89	2.801823
Nd1	B57	2.608220
Nd1	H65	2.483403
Nd1	H98	2.464541
Nd1	H82	2.456403
Nd1	H76	2.450386
Nd1	H94	2.447520
Nd1	H64	2.439645
Nd1	H68	2.435453
Nd1	H96	2.432478
Nd1	H80	2.406005
Nd1	H100	2.403069
Nd1	H61	2.401754
Nd1	H78	2.345482
Nd2	B88	2.832276
Nd2	B55	2.824674
Nd2	B71	2.817511
Nd2	B73	2.806622
Nd2	B90	2.796420
Nd2	B58	2.609506
Nd2	H99	2.463270
Nd2	H75	2.457240
Nd2	H95	2.451737
Nd2	H67	2.445792
Nd2	H81	2.431126
Nd2	H63	2.428861
Nd2	H97	2.426033
Nd2	H101	2.404010
Nd2	H62	2.399030
Nd2	H79	2.398604
Nd2	H77	2.367151
P3	B71	1.954946
P3	B55	1.952659
P3	C7	1.855851
P3	C134	1.855847
P4	B72	1.954335
P4	B56	1.952891
P4	C8	1.856406
P4	C35	1.855260
P5	B73	1.936682
P5	B57	1.932280
P5	C36	1.857969
P5	C9	1.857679
P6	B74	1.937127
P6	B58	1.931550
P6	C10	1.858305
P6	C37	1.857960
C7	C19	1.537913
C7	H11	1.108658
C7	H15	1.108488
C8	C20	1.538141
C8	H16	1.108686
C8	H12	1.107909
C9	C21	1.538644
C9	H17	1.108080
C9	H13	1.107710
C10	C22	1.538625
C10	H18	1.108089
C10	H14	1.107641
C19	H27	1.107822
C19	H31	1.106469
C19	H23	1.106102
C20	H28	1.107825
C20	H32	1.106638
C20	H24	1.105987
C21	H29	1.107488
C21	H33	1.107307
C21	H25	1.107094
C22	H30	1.107512
C22	H34	1.107161
C22	H26	1.106935
C35	C44	1.536624
C35	H41	1.108528
C35	H38	1.108362
C36	C45	1.536430
C36	H39	1.108718
C36	H42	1.108380
C37	C46	1.536642
C37	H40	1.108527
C37	H43	1.108384
C44	H49	1.108003
C44	H133	1.107497
C44	H52	1.106364
C45	H50	1.107920
C45	H47	1.106944
C45	H53	1.106204
C46	H51	1.107915
C46	H48	1.107054
C46	H54	1.106155
B55	H67	1.242430
B55	H63	1.240343
B55	H59	1.221387
B56	H64	1.242276
B56	H68	1.241988
B56	H60	1.220703
B57	H65	1.242264
B57	H61	1.240690
B57	H69	1.235670
B58	H66	1.241986
B58	H62	1.240974
B58	H70	1.235385
B71	H79	1.246507
B71	H75	1.243819
B71	H83	1.221217
B72	H80	1.248428
B72	H76	1.243334
B72	H84	1.221131
B73	H81	1.243059
B73	H77	1.240194
B73	H85	1.222133
B74	H82	1.243799
B74	H78	1.240438
B74	H86	1.222227
B87	P102	1.954688
B87	H98	1.240793
B87	H94	1.239213
B87	H91	1.221202
B88	P103	1.954387
B88	H99	1.240670
B88	H95	1.239404
B88	H104	1.221139
B89	P102	1.956989
B89	H96	1.250052
B89	H100	1.243176
B89	H92	1.220770
B90	P103	1.957093
B90	H97	1.249729
B90	H101	1.242986
B90	H93	1.220772
P102	C112	1.857521
P102	C105	1.854313
P103	C126	1.857491
P103	C119	1.854067
C105	C106	1.536809
C105	H107	1.108591
C105	H108	1.107611
C106	H109	1.108073
C106	H110	1.107615
C106	H111	1.106688
C112	C113	1.537563
C112	H114	1.108383
C112	H115	1.108008
C113	H116	1.107788
C113	H117	1.106800
C113	H118	1.106615
C119	C120	1.536770
C119	H122	1.108601
C119	H121	1.107760
C120	H123	1.108063
C120	H125	1.107634
C120	H124	1.106651
C126	C127	1.537733
C126	H129	1.108344
C126	H128	1.107997
C127	H130	1.107793
C127	H132	1.106786
C127	H131	1.106630
C134	C135	1.538301
C134	H137	1.108637
C134	H136	1.108553
C135	H138	1.107957
C135	H139	1.106497
C135	H140	1.106456

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-8.163904	8.179327	0.015423
y	-6.135190	6.192167	0.056977
z	13.652098	-13.703230	-0.051132
μ [Debye]			0.1985

Quadrupole moment

	NUC	ELEC	TOTAL
xx	13477.398280	-13770.735067	-293.336787
yy	16629.326073	-16902.909423	-273.583350
zz	21768.824787	-22060.909589	-292.084802
xy	5846.286252	-5844.652900	1.633352
xz	-11234.918643	11220.283639	-14.635004
yz	-7793.284275	7798.229513	4.945238


1/3 trace	-286.334980
Anisotropy	33.029599

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	230
Occupied orbitals beta	224
Secondary orbitals alpha	760
Secondary orbitals beta	766
Number of basis functions	990

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-4440.454559844	Eh
D3 Dispersion correction	-0.171624416
Zero point vibrational energy	1.1729832	Eh
Thermal correction to Gibbs Free Energy	1.0654388733	Eh
Thermal correction to Energy	1.2418814407	Eh
Thermal correction to Enthalpy	1.2428260226	Eh
Gibbs energy	-4439.3891209707	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.017	(expected value: 12.000)

IR spectrum

Selected frequency :

Report data

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GENERAL INFO

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Symmetry

Bond distances

JOB |

Electrostatic moments

Charge

Dipole moment

Quadrupole moment

Orbitals specifications

Frontier orbitals

Spin alpha orbitals

Spin beta orbitals

Final results

IR spectrum