nd-tbut-dimer

Title:	nd-tbut-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305332
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C48H144B12Nd2P6
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)

212
nd-tbut-dimer
P	1.077447	-2.616075	5.316506
P	-1.166534	2.678908	-5.309733
P	5.344455	-2.771721	1.032773
P	-5.342498	2.695724	-0.969733
P	-0.753671	-2.383339	-1.352324
P	0.848517	2.404236	1.294778
C	-0.245395	-1.625421	6.235483
C	0.181888	1.739162	-6.247748
C	0.395917	-0.680314	7.276975
C	-0.436691	0.765154	-7.276179
H	0.923061	-1.223407	8.067580
H	-1.005351	1.282512	-8.055090
H	-0.395899	-0.081626	7.750864
H	0.372666	0.204581	-7.766647
H	1.106275	0.006061	6.802560
H	-1.103541	0.045888	-6.787701
C	-1.292026	-2.541725	6.903549
C	1.176405	2.697665	-6.936071
H	-1.717562	-3.252882	6.185144
H	1.583433	3.428421	-6.226795
H	-2.112589	-1.923286	7.295746
H	2.015550	2.113581	-7.341296
H	-0.871013	-3.102750	7.745982
H	0.716982	3.237282	-7.772381
C	-0.959398	-0.757757	5.169140
C	0.950547	0.904559	-5.193210
H	-0.245823	-0.156405	4.594886
H	0.273016	0.279137	-4.601140
H	-1.650279	-0.069135	5.676808
H	1.655348	0.239898	-5.713405
H	-1.536658	-1.368790	4.467058
H	1.519807	1.540063	-4.506690
C	1.755697	-4.062648	6.320762
C	-1.921976	4.093025	-6.307021
C	0.762415	-5.246769	6.335703
C	-0.979834	5.317541	-6.343913
H	-0.168424	-5.006642	6.858926
H	-0.045614	5.112515	-6.875711
H	1.228652	-6.097359	6.854130
H	-1.488277	6.142265	-6.864444
H	0.510459	-5.564296	5.317620
H	-0.730449	5.655224	-5.331795
C	2.122944	-3.640896	7.759368
C	-2.294603	3.648178	-7.737262
H	2.790877	-2.770655	7.762695
H	-2.923543	2.749539	-7.725341
H	2.645856	-4.471839	8.254800
H	-2.861759	4.453088	-8.226905
H	1.236167	-3.405362	8.359461
H	-1.408487	3.449153	-8.351374
C	3.046630	-4.516076	5.594084
C	-3.217868	4.496022	-5.560489
H	2.858997	-4.768345	4.544427
H	-3.022468	4.762471	-4.515735
H	3.436416	-5.413956	6.095159
H	-3.652967	5.374051	-6.059458
H	3.820060	-3.741154	5.627821
H	-3.958880	3.689699	-5.577001
C	6.831768	-2.838725	2.195655
C	-6.859090	2.726547	-2.093953
C	6.257170	-2.823417	3.634573
C	-6.317728	2.723539	-3.545799
H	5.599654	-1.963379	3.805143
H	-5.646921	1.876961	-3.731729
H	7.092830	-2.759289	4.346552
H	-7.167705	2.642842	-4.238901
H	5.691545	-3.735914	3.850920
H	-5.775742	3.647510	-3.774011
H	7.173524	-0.671574	2.183473
H	-7.143510	0.551457	-2.066123
H	7.011315	-5.024006	2.077626
H	-7.089869	4.906833	-1.974815
C	5.764320	-3.228310	-0.749873
C	-5.729009	3.142492	0.823362
C	7.018788	-2.486485	-1.256683
C	-6.954472	2.373107	1.359491
H	6.933106	-1.403876	-1.102362
H	-6.848331	1.292603	1.203045
C	5.932559	-4.756755	-0.906938
C	-5.927754	4.666864	0.984620
H	6.792475	-5.143207	-0.351337
H	-6.807222	5.034075	0.446822
H	6.087788	-4.990899	-1.970401
H	-6.066263	4.897906	2.051081
H	5.037515	-5.289496	-0.566788
H	-5.052022	5.219329	0.626068
C	4.545144	-2.786154	-1.597598
C	-4.481508	2.726885	1.642795
H	3.612626	-3.219453	-1.218576
H	-3.566797	3.175274	1.238881
H	4.688321	-3.133355	-2.631217
H	-4.605409	3.076207	2.678168
H	4.433969	-1.696594	-1.614635
H	-4.349629	1.639721	1.661231
C	-0.383846	-3.096565	-3.060793
C	0.478732	3.153709	2.985968
C	1.064301	-2.640912	-3.373162
C	-0.973505	2.714735	3.302600
H	1.173985	-1.552803	-3.290543
H	-1.095166	1.627373	3.229571
H	1.316247	-2.929580	-4.403820
H	-1.223064	3.015660	4.330261
H	1.785361	-3.112908	-2.697860
H	-1.689094	3.187573	2.622131
C	-0.435960	-4.638664	-3.068090
C	0.538297	4.695324	2.959473
H	0.187052	-5.066608	-2.273861
H	-0.083700	5.107385	2.155899
H	-0.056568	-5.004967	-4.033063
H	0.160703	5.084824	3.916010
H	-1.460301	-5.012163	-2.952720
H	1.563714	5.062663	2.834873
C	-1.329245	-2.524901	-4.140229
C	1.418603	2.596986	4.078367
H	-2.373843	-2.805282	-3.973321
H	2.464170	2.873758	3.911349
H	-1.027380	-2.918206	-5.122109
H	1.113338	3.005754	5.052785
H	-1.278407	-1.432189	-4.186064
H	1.365863	1.504903	4.140530
C	-2.292385	-3.120921	-0.536386
C	2.389651	3.119492	0.463465
C	-2.643419	-2.175949	0.642691
C	2.752122	2.143493	-0.686740
H	-1.792240	-2.034929	1.319573
H	1.905504	1.978000	-1.363766
H	-3.460273	-2.630869	1.221346
H	3.570202	2.586765	-1.272679
H	-2.983128	-1.197489	0.289249
H	3.094810	1.176958	-0.304508
C	-3.492838	-3.173446	-1.505272
C	3.584567	3.200782	1.437356
H	-3.698875	-2.192907	-1.950128
H	3.789421	2.232532	1.909192
H	-4.387758	-3.479727	-0.944927
H	4.482153	3.493680	0.874156
H	-3.339212	-3.904367	-2.308119
H	3.425616	3.952169	2.219918
C	-1.999032	-4.528330	0.033467
C	2.094870	4.508749	-0.148360
H	-1.725857	-5.247463	-0.745215
H	1.808416	5.247695	0.606705
H	-2.906382	-4.900055	0.531367
H	3.005349	4.872371	-0.646571
H	-1.195063	-4.501028	0.776810
H	1.298787	4.455187	-0.898898
B	0.307865	-3.282376	3.652634
B	-0.374564	3.394054	-3.674458
H	-0.668618	-3.972366	3.774791
H	0.572737	4.112909	-3.847624
H	1.205681	-3.871118	3.046144
H	-1.265601	3.957692	-3.036963
H	0.017950	-2.264083	3.018263
H	-0.019880	2.395821	-3.046533
B	2.518986	-1.402116	4.819074
B	-2.559511	1.401676	-4.820461
H	1.979405	-0.543125	4.130414
H	-1.991225	0.539162	-4.161945
H	3.283091	-2.052079	4.110858
H	-3.343412	2.005485	-4.097094
H	3.126181	-0.913223	5.734377
H	-3.152622	0.927251	-5.752338
B	3.956096	-3.973244	1.687861
B	-3.995139	3.928065	-1.651723
H	4.286444	-5.123858	1.799668
H	-4.350739	5.070909	-1.765957
H	3.001017	-3.849871	0.925281
H	-3.026899	3.826711	-0.902925
H	3.639469	-3.522236	2.784590
H	-3.685230	3.477585	-2.752782
B	4.602612	-0.968775	1.083013
B	-4.539696	0.922446	-1.039771
H	4.284332	-0.767596	2.258191
H	-4.239642	0.738989	-2.221952
H	3.569742	-1.009094	0.409572
H	-3.499471	1.009947	-0.385409
H	5.322869	-0.101138	0.667850
H	-5.212685	0.021995	-0.615021
B	0.733937	-2.845759	-0.196668
B	-0.629499	2.813494	0.117116
H	1.067217	-3.986873	-0.389587
H	-0.926945	3.979605	0.186220
H	0.280692	-2.723942	0.936879
H	-0.167477	2.554924	-0.988380
H	1.666906	-2.065208	-0.359709
H	-1.581429	2.077247	0.348255
B	-1.146301	-0.514849	-1.622943
B	1.228387	0.539860	1.591698
H	-0.352584	0.054612	-2.365414
H	0.420660	-0.015179	2.328630
H	-1.197603	0.092994	-0.569223
H	1.280978	-0.081217	0.543159
H	-2.253023	-0.465126	-2.153630
H	2.330893	0.478894	2.128825
C	7.648877	-4.134355	2.006727
C	7.734796	-1.597483	2.015693
C	-7.725887	1.463057	-1.891634
C	-7.703343	4.001816	-1.887170
H	7.133327	-2.667992	-2.335295
H	7.932492	-2.840122	-0.764516
H	-7.887281	2.706034	0.889246
H	-7.047462	2.552382	2.440585
H	8.409093	-4.197449	2.798934
H	8.173873	-4.153373	1.044441
H	8.184602	-1.547852	1.018972
H	8.551593	-1.640918	2.751097
H	-8.154928	1.406647	-0.886148
H	-8.557761	1.481297	-2.611068
H	-8.484029	4.044830	-2.660599
H	-8.204953	4.009922	-0.912333
Nd	-2.096965	1.877860	-2.064695
Nd	2.122465	-1.861712	2.039040

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
P1	B147	1.950559
P1	B155	1.949147
P1	C7	1.890986
P1	C33	1.887095
P2	B148	1.952633
P2	B156	1.952202
P2	C8	1.892415
P2	C34	1.888121
P3	B171	1.950249
P3	B163	1.949446
P3	C59	1.889149
P3	C73	1.887481
P4	B164	1.949141
P4	B172	1.947797
P4	C60	1.888087
P4	C74	1.887904
P5	B179	1.939678
P5	B187	1.928380
P5	C121	1.891408
P5	C95	1.887943
P6	B180	1.933626
P6	B188	1.925711
P6	C122	1.891499
P6	C96	1.886418
C7	C25	1.549106
C7	C9	1.545708
C7	C17	1.543165
C8	C26	1.549015
C8	C10	1.545640
C8	C18	1.543237
C9	H13	1.099987
C9	H15	1.095805
C9	H11	1.094480
C10	H14	1.099937
C10	H16	1.095739
C10	H12	1.094412
C17	H21	1.099822
C17	H19	1.096782
C17	H23	1.096218
C18	H22	1.099785
C18	H20	1.096699
C18	H24	1.096207
C25	H29	1.099656
C25	H27	1.095710
C25	H31	1.095221
C26	H30	1.099601
C26	H28	1.095786
C26	H32	1.095095
C33	C51	1.549247
C33	C35	1.545630
C33	C43	1.543480
C34	C52	1.548887
C34	C36	1.545456
C34	C44	1.543480
C35	H39	1.099840
C35	H41	1.095810
C35	H37	1.094479
C36	H40	1.099835
C36	H42	1.095721
C36	H38	1.094355
C43	H47	1.099707
C43	H45	1.097025
C43	H49	1.096340
C44	H48	1.099680
C44	H46	1.096932
C44	H50	1.096333
C51	H55	1.099635
C51	H53	1.095731
C51	H57	1.095370
C52	H56	1.099643
C52	H54	1.095759
C52	H58	1.095229
C59	C61	1.549478
C59	C196	1.545486
C59	C195	1.543379
C60	C62	1.549497
C60	C197	1.545534
C60	C198	1.543319
C61	H65	1.099707
C61	H63	1.095941
C61	H67	1.095166
C62	H66	1.099711
C62	H64	1.096013
C62	H68	1.095241
H69	C196	1.095665
H70	C197	1.095730
H71	C195	1.096810
H72	C198	1.096854
C73	C87	1.549364
C73	C79	1.545677
C73	C75	1.543002
C74	C88	1.549342
C74	C80	1.545709
C74	C76	1.543097
C75	H199	1.099758
C75	H77	1.096904
C75	H200	1.096422
C76	H202	1.099795
C76	H78	1.096918
C76	H201	1.096405
C79	H83	1.099942
C79	H85	1.095727
C79	H81	1.094301
C80	H84	1.099957
C80	H86	1.095757
C80	H82	1.094319
C87	H91	1.099735
C87	H89	1.095899
C87	H93	1.095350
C88	H92	1.099716
C88	H90	1.095853
C88	H94	1.095289
C95	C97	1.549943
C95	C113	1.544591
C95	C105	1.542997
C96	C98	1.549821
C96	C114	1.544874
C96	C106	1.542993
C97	H101	1.099574
C97	H99	1.096740
C97	H103	1.094869
C98	H102	1.099509
C98	H100	1.096582
C98	H104	1.094843
C105	H109	1.099677
C105	H111	1.096397
C105	H107	1.096394
C106	H110	1.099659
C106	H108	1.096543
C106	H112	1.096331
C113	H117	1.099955
C113	H119	1.094854
C113	H115	1.094375
C114	H118	1.099894
C114	H120	1.095121
C114	H116	1.094399
C121	C123	1.551264
C121	C139	1.546476
C121	C131	1.543564
C122	C124	1.551429
C122	C140	1.546371
C122	C132	1.543663
C123	H127	1.099566
C123	H125	1.096614
C123	H129	1.094398
C124	H128	1.099577
C124	H126	1.096592
C124	H130	1.094406
C131	H135	1.099397
C131	H137	1.096545
C131	H133	1.096269
C132	H136	1.099384
C132	H138	1.096472
C132	H134	1.096405
C139	H143	1.099712
C139	H145	1.095295
C139	H141	1.094588
C140	H144	1.099731
C140	H146	1.095410
C140	H142	1.094633
B147	Nd212	2.813316
B147	H153	1.234261
B147	H151	1.233094
B147	H149	1.201885
B148	Nd211	2.803007
B148	H152	1.232086
B148	H154	1.231486
B148	H150	1.201714
H151	Nd212	2.427440
H152	Nd211	2.441756
H153	Nd212	2.355793
H154	Nd211	2.355116
B155	Nd212	2.845530
B155	H159	1.227957
B155	H157	1.226077
B155	H161	1.202282
B156	Nd211	2.834598
B156	H160	1.225703
B156	H158	1.224959
B156	H162	1.202187
H157	Nd212	2.476486
H159	Nd212	2.382377
H160	Nd211	2.387585
B163	Nd212	2.818527
B163	H167	1.228383
B163	H169	1.227385
B163	H165	1.202307
B164	Nd211	2.824349
B164	H170	1.229352
B164	H168	1.228194
B164	H166	1.202328
H167	Nd212	2.442354
H168	Nd211	2.452042
H169	Nd212	2.369490
H170	Nd211	2.356941
B171	Nd212	2.804006
B171	H173	1.234025
B171	H175	1.233681
B171	H177	1.201634
B172	Nd211	2.816064
B172	H174	1.233385
B172	H176	1.232036
B172	H178	1.201723
H173	Nd212	2.432855
H174	Nd211	2.431629
H175	Nd212	2.340243
H176	Nd211	2.353784
B179	Nd212	2.809759
B179	H185	1.227303
B179	H183	1.226866
B179	H181	1.204341
B180	Nd211	2.790909
B180	H184	1.225743
B180	H186	1.225421
B180	H182	1.205431
H183	Nd212	2.313077
H184	Nd211	2.310800
H185	Nd212	2.450090
H186	Nd211	2.475452
B187	Nd211	2.612272
B187	H193	1.228387
B187	H189	1.227003
B187	H191	1.217551
B188	Nd212	2.601353
B188	H194	1.227902
B188	H190	1.226198
B188	H192	1.219810
H192	Nd212	2.473040
H193	Nd211	2.349861
H194	Nd212	2.351583
C195	H203	1.099773
C195	H204	1.096347
C196	H206	1.099937
C196	H205	1.094642
C197	H208	1.099969
C197	H207	1.094651
C198	H209	1.099779
C198	H210	1.096351

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	1.062417	-1.054633	0.007785
y	1.206145	-1.140070	0.066075
z	-0.544462	0.517873	-0.026588
μ [Debye]			0.1821

Quadrupole moment

	NUC	ELEC	TOTAL
xx	30939.298749	-31341.559074	-402.260325
yy	21086.846085	-21510.988013	-424.141927
zz	32092.121161	-32487.823053	-395.701893
xy	-12757.122424	12751.183272	-5.939152
xz	9146.654592	-9153.933319	-7.278727
yz	-10599.113559	10599.810641	0.697081


1/3 trace	-407.368048
Anisotropy	30.521214

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	326
Occupied orbitals beta	320
Secondary orbitals alpha	1990
Secondary orbitals beta	1996
Number of basis functions	2316

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-5384.970747327	Eh
D3 Dispersion correction	-0.325430494
Zero point vibrational energy	1.8452983	Eh
Thermal correction to Gibbs Free Energy	1.7134525299	Eh
Thermal correction to Energy	1.9390324002	Eh
Thermal correction to Enthalpy	1.9399769821	Eh
Gibbs energy	-5383.2572947971	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.016	(expected value: 12.000)

IR spectrum

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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