u-ph-dimer

Title:	u-ph-dimer
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/305326
Program:	TURBOMOLE 7.3
Author:	Vlaisavljevich, Bess
Formula:	C72H96B12P6U2
Calculation type:	Geometry optimization TS
Method(s):	U-DFT (tpss, D3, ri-j, gridsize:m4)
Temperature	298.1 K
Pressure	1.0 bar

ATOM INFO

Atomic coordinates [Å] (optimized)

188
u-ph-dimer
B	-4.730589	-1.828013	-1.474750
H	-3.582222	-2.256858	-1.384712
H	-4.708100	-0.601736	-1.513738
H	-5.301334	-2.295543	-2.420490
B	-4.316227	-2.246632	1.780132
H	-4.677114	-2.965444	2.669683
H	-4.309072	-1.067485	2.114837
H	-3.185691	-2.557451	1.369066
B	-4.967489	1.433053	0.968754
H	-4.039454	1.139782	1.718236
H	-5.252895	0.459539	0.277513
H	-5.917299	1.817455	1.592703
B	-2.694886	1.972391	-1.192795
H	-2.166927	2.717577	-1.971871
H	-3.096802	0.948048	-1.751880
H	-1.916373	1.669049	-0.286162
B	2.322972	-1.904200	-1.646066
H	3.018685	-2.584707	-2.349379
H	2.553770	-2.082437	-0.453234
H	2.430623	-0.717231	-1.941987
B	-0.899863	-1.383233	-0.939144
H	-0.539341	-0.347940	-0.395437
H	-1.341701	-2.145044	-0.072326
H	-1.822738	-1.101792	-1.699798
C	-1.462428	-5.921899	-1.747861
H	-2.489522	-6.273594	-1.669357
C	1.181028	-4.992372	-1.957081
H	2.206709	-4.637457	-2.031882
C	0.920656	-6.370190	-1.907572
H	1.751228	-7.073373	-1.948506
C	-0.399073	-6.837359	-1.809729
H	-0.598808	-7.907615	-1.778299
C	-1.205736	-4.544268	-1.783351
H	-2.036999	-3.843977	-1.713275
C	0.118004	-4.068694	-1.899422
P	-5.502509	-2.459366	0.215065
P	0.455139	-2.274146	-1.999848
P	-4.237361	2.737383	-0.272587
B	4.376180	2.778239	0.517239
H	3.408196	2.266128	1.070780
H	5.187971	1.896302	0.221622
H	4.863199	3.622045	1.219011
B	2.952931	1.910415	-2.141985
H	2.494264	2.168643	-3.219113
H	3.919222	1.143787	-2.216768
H	2.088308	1.398982	-1.415908
B	5.897002	-0.970265	-1.190667
H	4.772073	-1.210827	-1.621221
H	5.924867	0.170712	-0.724878
H	6.711969	-1.127981	-2.058800
B	4.944744	-1.498333	1.768069
H	5.136214	-1.998813	2.841773
H	5.122100	-0.273693	1.779205
H	3.790559	-1.729099	1.396920
B	-1.547136	0.172434	2.555828
H	-2.266278	0.338296	3.505803
H	-1.755396	0.998859	1.673908
H	-1.613001	-0.970367	2.103805
B	1.609350	0.217884	1.646368
H	1.622855	-0.931642	1.236971
H	1.415589	0.971824	0.691798
H	2.710628	0.485401	2.124977
C	1.124989	4.510085	3.243113
H	1.530537	5.266385	2.574181
C	0.064253	2.533709	4.937822
H	-0.339533	1.766635	5.597529
C	0.189922	3.854695	5.390640
H	-0.123663	4.110579	6.401636
C	0.724979	4.843162	4.546120
H	0.827144	5.866915	4.903466
C	1.002169	3.189028	2.788795
H	1.321645	2.943916	1.779689
C	0.478843	2.190479	3.634001
P	3.616812	3.440686	-1.142326
P	0.299299	0.477407	3.028421
P	6.105276	-2.148448	0.344368
C	-3.699754	4.210703	0.658512
C	-2.916163	4.006148	1.815066
C	-4.008767	5.524361	0.255161
C	-2.451384	5.099437	2.556612
H	-2.668006	2.995860	2.135008
C	-3.545001	6.617403	1.004674
H	-4.615236	5.692238	-0.633558
C	-2.767574	6.407227	2.154453
H	-1.840341	4.925981	3.439684
H	-3.793898	7.630086	0.689971
H	-2.407705	7.256795	2.733184
C	-5.506055	3.268288	-1.463767
C	-6.872737	3.168492	-1.130088
C	-5.135295	3.748267	-2.737007
C	-7.853358	3.552687	-2.056086
H	-7.161239	2.780688	-0.154814
C	-6.119223	4.136005	-3.658486
H	-4.081232	3.805042	-3.004106
C	-7.478287	4.038629	-3.319095
H	-8.907129	3.471476	-1.792548
H	-5.826155	4.504714	-4.640265
H	-8.241242	4.334446	-4.037733
C	-7.135760	-1.733665	0.532811
C	-7.806676	-1.989154	1.746572
C	-7.709432	-0.859351	-0.411331
C	-9.040126	-1.377875	2.007633
H	-7.358542	-2.654923	2.482615
C	-8.941029	-0.244353	-0.143031
H	-7.184696	-0.649516	-1.341588
C	-9.606644	-0.503194	1.064912
H	-9.553659	-1.574631	2.947337
H	-9.373133	0.437511	-0.873930
H	-10.561269	-0.023014	1.274810
C	-5.735284	-4.255938	0.000142
C	-6.952095	-4.767588	-0.492860
C	-4.672732	-5.138552	0.280466
C	-7.104975	-6.146591	-0.696184
H	-7.776882	-4.089995	-0.708462
C	-4.829564	-6.516584	0.069954
H	-3.730820	-4.753134	0.666316
C	-6.044734	-7.023504	-0.417047
H	-8.050817	-6.534390	-1.071394
H	-4.005613	-7.191689	0.296780
H	-6.166258	-8.094190	-0.573449
C	0.113862	-1.813119	-3.740030
C	1.125694	-1.258962	-4.547714
C	-1.180975	-1.984858	-4.273499
C	0.843847	-0.879388	-5.869580
H	2.126676	-1.115859	-4.147367
C	-1.456173	-1.612523	-5.595124
H	-1.977930	-2.401298	-3.659067
C	-0.443890	-1.056615	-6.395357
H	1.631684	-0.444087	-6.482163
H	-2.459473	-1.749503	-5.995412
H	-0.660689	-0.760480	-7.420678
C	4.819714	4.388502	-2.123906
C	6.172504	4.438727	-1.735781
C	4.407677	5.046704	-3.302044
C	7.103890	5.139038	-2.518795
H	6.490506	3.933910	-0.824994
C	5.338640	5.750144	-4.076652
H	3.361752	5.008020	-3.604196
C	6.688456	5.795241	-3.687032
H	8.148766	5.173762	-2.214106
H	5.014729	6.258724	-4.983473
H	7.411342	6.340042	-4.292500
C	7.836293	-2.225748	0.908144
C	8.829302	-1.436248	0.297174
C	8.180650	-3.066298	1.987853
C	10.153397	-1.487848	0.761720
H	8.565455	-0.789872	-0.537890
C	9.503906	-3.120916	2.442882
H	7.412641	-3.674783	2.464101
C	10.491978	-2.329871	1.831238
H	10.917032	-0.874175	0.286139
H	9.764686	-3.774940	3.273651
H	11.519929	-2.371042	2.188441
C	5.656372	-3.852178	-0.125852
C	4.547363	-4.496129	0.456427
C	6.385242	-4.508462	-1.140071
C	4.169602	-5.778236	0.027269
H	3.976935	-3.995002	1.235601
C	6.008086	-5.789086	-1.564326
H	7.241536	-4.012542	-1.595778
C	4.897374	-6.424775	-0.982802
H	3.305355	-6.264285	0.476798
H	6.574829	-6.288550	-2.348635
H	4.604159	-7.419778	-1.315280
C	0.788699	-0.596412	4.416827
C	-0.138407	-1.484877	4.995848
C	2.116907	-0.566994	4.893275
C	0.259346	-2.333869	6.040956
H	-1.163223	-1.511659	4.629805
C	2.508930	-1.415187	5.936318
H	2.841640	0.109913	4.443786
C	1.580545	-2.299955	6.511149
H	-0.462012	-3.019094	6.483449
H	3.536924	-1.390354	6.293860
H	1.888179	-2.961103	7.319980
C	2.262422	4.596640	-0.751999
C	0.916807	4.178574	-0.818387
C	2.561196	5.905360	-0.316361
C	-0.113518	5.056069	-0.446565
H	0.669493	3.174588	-1.158531
C	1.527967	6.783054	0.040080
H	3.598769	6.233724	-0.266607
C	0.190087	6.358003	-0.021066
H	-1.147516	4.722270	-0.487733
H	1.766853	7.794162	0.367458
H	-0.615297	7.031507	0.263734
U	3.547811	0.114441	-0.059368
U	-2.998152	-0.463194	0.211274

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
B1	P36	1.962127
B1	H2	1.229130
B1	H3	1.227102
B1	H4	1.199482
B5	U188	2.716484
B5	P36	1.975337
B5	H8	1.242455
B5	H7	1.225752
B5	H6	1.199262
B9	P38	1.943011
B9	H10	1.228406
B9	H11	1.227599
B9	H12	1.199674
B13	P38	1.952236
B13	H15	1.234257
B13	H16	1.232917
B13	H14	1.200417
B17	P37	1.936704
B17	H20	1.228028
B17	H19	1.227960
B17	H18	1.200731
B21	U188	2.563738
B21	P37	1.937743
B21	H23	1.235698
B21	H24	1.228618
B21	H22	1.223694
C25	C31	1.404500
C25	C33	1.401790
C25	H26	1.088473
C27	C35	1.409442
C27	C29	1.403077
C27	H28	1.087926
C29	C31	1.403391
C29	H30	1.089032
C31	H32	1.089188
C33	C35	1.411357
C33	H34	1.089182
C35	P37	1.828702
P36	C110	1.824294
P36	C99	1.815245
P37	C121	1.832280
P38	C77	1.823907
P38	C88	1.819437
B39	P74	1.941554
B39	H41	1.234588
B39	H40	1.227053
B39	H42	1.200700
B43	P74	1.944682
B43	H46	1.239485
B43	H45	1.235730
B43	H44	1.198859
B47	P76	1.946234
B47	H49	1.232706
B47	H48	1.228297
B47	H50	1.201124
B51	P76	1.948437
B51	H53	1.237466
B51	H54	1.234159
B51	H52	1.199992
B55	P75	1.930201
B55	H58	1.230714
B55	H57	1.226432
B55	H56	1.202966
B59	U187	2.584156
B59	P75	1.921888
B59	H61	1.231736
B59	H62	1.230222
B59	H60	1.220327
C63	C69	1.403130
C63	C71	1.402383
C63	H64	1.088085
C65	C73	1.410547
C65	C67	1.402084
C65	H66	1.089338
C67	C69	1.405905
C67	H68	1.089002
C69	H70	1.089130
C71	C73	1.409022
C71	H72	1.086480
C73	P75	1.825810
P74	C176	1.822899
P74	C132	1.819018
P75	C165	1.822161
P76	C154	1.823545
P76	C143	1.822151
C77	C78	1.411905
C77	C79	1.408503
C78	C80	1.400425
C78	H81	1.088405
C79	C82	1.404133
C79	H83	1.088948
C80	C84	1.404287
C80	H85	1.087785
C82	C84	1.403766
C82	H86	1.089272
C84	H87	1.089129
C88	C89	1.410362
C88	C90	1.410314
C89	C91	1.402389
C89	H92	1.088478
C90	C93	1.402704
C90	H94	1.088859
C91	C95	1.404283
C91	H96	1.089257
C93	C95	1.404180
C93	H97	1.088909
C95	H98	1.089058
C99	C100	1.410184
C99	C101	1.408875
C100	C102	1.401147
C100	H103	1.088959
C101	C104	1.402511
C101	H105	1.088465
C102	C106	1.405252
C102	H107	1.088795
C104	C106	1.403270
C104	H108	1.088974
C106	H109	1.089008
C110	C112	1.409469
C110	C111	1.409066
C111	C113	1.402270
C111	H114	1.088986
C112	C115	1.402813
C112	H116	1.088406
C113	C117	1.403925
C113	H118	1.088938
C115	C117	1.403843
C115	H119	1.089088
C117	H120	1.088852
C121	C123	1.410916
C121	C122	1.408278
C122	C124	1.403868
C122	H125	1.087529
C123	C126	1.400379
C123	H127	1.089076
C124	C128	1.402183
C124	H129	1.088775
C126	C128	1.405035
C126	H130	1.088855
C128	H131	1.089027
C132	C134	1.411032
C132	C133	1.408263
C133	C135	1.403932
C133	H136	1.088806
C134	C137	1.400549
C134	H138	1.089382
C135	C139	1.402842
C135	H140	1.088948
C137	C139	1.405646
C137	H141	1.088988
C139	H142	1.089019
C143	C145	1.410985
C143	C144	1.408071
C144	C146	1.404170
C144	H147	1.088462
C145	C148	1.400371
C145	H149	1.089451
C146	C150	1.402679
C146	H151	1.088996
C148	C150	1.405756
C148	H152	1.089004
C150	H153	1.089023
C154	C156	1.410886
C154	C155	1.408411
C155	C157	1.403808
C155	H158	1.087947
C156	C159	1.400798
C156	H160	1.089425
C157	C161	1.402822
C157	H162	1.088689
C159	C161	1.405686
C159	H163	1.088946
C161	H164	1.089287
C165	C167	1.411384
C165	C166	1.408602
C166	C168	1.404010
C166	H169	1.088555
C167	C170	1.400376
C167	H171	1.088798
C168	C172	1.402782
C168	H173	1.088894
C170	C172	1.405398
C170	H174	1.088680
C172	H175	1.089019
C176	C178	1.411309
C176	C177	1.410626
C177	C179	1.403502
C177	H180	1.088509
C178	C181	1.401770
C178	H182	1.089429
C179	C183	1.402946
C179	H184	1.087322
C181	C183	1.405108
C181	H185	1.089304
C183	H186	1.087824

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	12.159100	-13.044832	-0.885732
y	-6.125163	5.967113	-0.158050
z	4.903336	-4.924776	-0.021440
μ [Debye]			2.2875

Quadrupole moment

	NUC	ELEC	TOTAL
xx	59597.034348	-60046.775612	-449.741264
yy	35332.317751	-35777.859794	-445.542042
zz	17149.244805	-17629.044794	-479.799989
xy	-732.949437	731.814312	-1.135125
xz	773.991188	-765.658664	8.332524
yz	497.330901	-505.183022	-7.852120


1/3 trace	-458.361098
Anisotropy	38.006702

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	374
Occupied orbitals beta	368
Secondary orbitals alpha	2002
Secondary orbitals beta	2008
Number of basis functions	2376

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-6101.087968940	Eh
D3 Dispersion correction	-0.260882130
Zero point vibrational energy	1.4677034	Eh
Thermal correction to Gibbs Free Energy	1.3451379545	Eh
Thermal correction to Energy	1.5564195971	Eh
Thermal correction to Enthalpy	1.5573641790	Eh
Gibbs energy	-6099.7428309855	Eh
Multiplicity (from alpha-beta)	7
<S^2>	12.010	(expected value: 12.000)

IR spectrum

Selected frequency :

Report data

This HTML file

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