/functional-test/UBn TPSS

Title:	/functional-test/UBn TPSS
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495312
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization TS
Method(s):	U-DFT (tpss, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn TPSS
U	6.330950	9.491374	5.283982
P	5.132937	11.120211	2.138714
P	4.162805	10.378435	8.180912
P	7.293359	5.906861	4.857715
N	6.843453	7.388915	5.100035
N	5.658494	10.365513	3.412514
N	5.008491	9.893541	6.953260
N	5.520888	10.269361	0.738165
N	5.576024	12.740971	1.933287
N	3.468313	11.485914	1.977726
C	9.406645	11.498388	5.820039
N	3.524938	11.946927	8.171817
N	5.030732	10.219299	9.614720
N	2.614225	9.689877	8.462803
N	7.736429	5.165049	6.302675
C	6.941216	13.323605	2.092575
N	8.509488	5.612637	3.707757
C	6.430124	9.117616	0.746738
H	6.576228	8.848524	1.794843
H	7.413589	9.408234	0.345029
C	7.130637	14.454503	1.061882
H	6.990728	14.083032	0.040959
H	8.146580	14.854285	1.147089
H	6.433640	15.282820	1.227578
N	6.228786	4.798965	4.098801
C	4.438566	13.654800	1.824489
H	4.275024	13.965884	0.780316
H	4.603114	14.558870	2.422076
C	3.546468	7.422942	8.859929
H	3.315625	6.354485	8.793043
H	3.782587	7.658545	9.900568
H	4.426114	7.625491	8.242305
C	1.997195	10.525047	3.767263
H	1.623613	11.505411	4.082565
H	2.868546	10.271864	4.378308
H	1.205888	9.791225	3.958688
C	2.331856	8.224573	8.369539
C	5.073240	10.769418	-0.570166
H	4.439058	11.638921	-0.381977
H	4.428306	10.013886	-1.044918
C	10.327517	11.428704	4.748923
H	10.393300	10.508159	4.171530
C	7.107417	13.887216	3.517246
H	6.354386	14.656292	3.726814
H	8.096883	14.339419	3.641658
H	7.004499	13.086629	4.253870
C	2.365276	10.518904	2.269435
C	9.380339	12.714105	6.541467
H	8.704534	12.806318	7.388949
C	8.014545	12.254742	1.838624
H	7.898207	11.408877	2.520941
H	9.001338	12.694031	2.011077
H	7.970237	11.887895	0.808994
C	4.241188	13.219121	7.873840
C	1.131597	10.912374	1.431594
H	1.386176	10.951291	0.367433
H	0.722005	11.883410	1.728440
H	0.341334	10.166752	1.573077
C	3.230156	12.886990	2.352460
H	3.146685	13.015389	3.441949
H	2.307184	13.253096	1.892255
C	2.782369	9.099246	1.860888
H	1.960622	8.411301	2.088169
H	3.668416	8.773081	2.412213
H	2.992008	9.045522	0.789131
C	8.523448	10.372158	6.159627
H	8.229127	10.394087	7.221685
H	9.024172	9.405944	5.976262
C	2.005218	7.805414	6.921426
H	1.109256	8.313418	6.548987
H	1.815555	6.727228	6.878971
H	2.843574	8.042219	6.260532
C	6.199301	11.146424	-1.539524
H	5.766180	11.497810	-2.483157
H	6.845766	10.292884	-1.769754
H	6.823378	11.946450	-1.131417
C	9.809817	6.327973	3.581051
C	4.234728	9.759674	11.975762
H	3.487807	9.022482	11.667395
H	3.856813	10.277491	12.864846
H	5.146433	9.227213	12.266290
C	4.495185	10.781531	10.863358
H	3.560454	11.289296	10.614121
H	5.184506	11.553667	11.237797
C	6.280225	9.454205	9.700963
H	6.521682	9.148519	8.680383
H	6.116700	8.535880	10.286374
C	1.134803	7.896679	9.284575
H	1.335729	8.218761	10.311489
H	0.959865	6.815033	9.286827
H	0.211581	8.377028	8.944113
C	5.906742	7.910427	-0.039605
H	5.756761	8.139963	-1.100331
H	4.958469	7.548778	0.368885
H	6.639007	7.097197	0.016529
C	4.012907	13.606813	6.398795
H	4.501723	14.561520	6.172410
H	2.944260	13.717921	6.180979
H	4.424076	12.836463	5.740579
C	4.600980	4.789262	5.973188
H	5.172926	4.026104	6.508088
H	3.540373	4.657650	6.213282
H	4.913673	5.777543	6.319873
C	11.155020	12.498845	4.418849
H	11.854477	12.397172	3.591075
C	2.067201	11.992096	8.296764
H	1.637728	12.728788	7.608049
H	1.762930	12.267753	9.319497
C	5.746289	13.068463	8.130187
H	6.169217	12.248838	7.542694
H	5.947098	12.882659	9.188888
H	6.250360	13.995899	7.839282
C	3.917043	5.712274	3.746126
H	2.867900	5.600259	4.041997
H	3.966997	5.609469	2.656904
H	4.254025	6.716670	4.017758
C	1.574262	10.591712	7.951860
H	0.615531	10.386508	8.438463
H	1.436831	10.496968	6.863689
C	3.705570	14.333364	8.795823
H	4.263271	15.257486	8.609842
H	3.833402	14.061309	9.849003
H	2.646023	14.543480	8.616601
C	4.782939	4.651742	4.456073
C	11.102373	13.693909	5.142499
H	11.752306	14.526824	4.888606
C	10.205703	13.785875	6.210514
H	10.155915	14.699543	6.799767
C	7.453120	10.233422	10.305094
H	7.675275	11.132495	9.723366
H	8.347293	9.600224	10.306303
H	7.259840	10.532341	11.341373
C	10.267690	6.853894	4.949327
H	10.489152	6.032326	5.635379
H	9.503345	7.490198	5.402659
H	11.176724	7.450541	4.820484
C	8.082610	4.752039	2.604315
H	8.407923	5.156442	1.638027
H	8.504565	3.739492	2.703786
C	10.880345	5.349217	3.058044
H	11.849726	5.857764	3.022765
H	10.655520	4.993729	2.047067
H	10.971274	4.480782	3.718959
C	8.096694	3.739338	6.324317
H	7.404764	3.203939	6.992454
H	7.918610	3.348289	5.319752
C	6.558874	4.708761	2.669531
H	6.180053	3.772704	2.248603
H	6.130558	5.542914	2.093826
C	9.667337	7.510306	2.600316
H	8.944238	8.234074	2.986440
H	9.324131	7.168365	1.617139
H	10.630511	8.014807	2.460735
C	7.914052	5.927397	7.545658
H	7.523597	6.928265	7.347850
H	8.986349	6.036301	7.771469
C	9.536739	3.436699	6.754185
H	10.260219	3.880617	6.064589
H	9.693730	2.351868	6.761150
H	9.751570	3.808371	7.761643
C	4.316569	3.240437	4.045411
H	4.950692	2.476171	4.506589
H	4.330329	3.098335	2.960083
H	3.285507	3.085827	4.382085
C	7.206319	5.315480	8.759536
H	7.367210	5.958317	9.632122
H	7.596314	4.322339	9.008488
H	6.129147	5.228877	8.592050

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	3

Bond distances

Atom1	Atom2	Distance
U1	C66	2.519837
U1	N5	2.171826
U1	N7	2.167286
U1	N6	2.172258
P2	N6	1.571097
P2	N9	1.692747
P2	N10	1.711908
P2	N8	1.684040
P3	N12	1.693259
P3	N13	1.683575
P3	N7	1.567621
P3	N14	1.718044
P4	N15	1.683599
P4	N5	1.567680
P4	N17	1.699394
P4	N25	1.713680
N8	C38	1.470435
N8	C18	1.467412
N9	C26	1.463124
N9	C16	1.492844
N10	C47	1.495625
N10	C59	1.469748
C11	C41	1.414266
C11	C66	1.470970
C11	C48	1.413902
N12	C106	1.463779
N12	C54	1.490060
N13	C82	1.470379
N13	C85	1.467665
N14	C37	1.495174
N14	C117	1.468296
N15	C154	1.468922
N15	C144	1.470684
C16	C43	1.541092
C16	C21	1.541797
C16	C50	1.535902
N17	C137	1.463023
N17	C77	1.489502
C18	C92	1.532830
C18	H20	1.101378
C18	H19	1.091917
C21	H24	1.095157
C21	H22	1.095376
C21	H23	1.095091
N25	C147	1.469662
N25	C124	1.496594
C26	H27	1.101733
C26	H28	1.096142
C26	C59	1.525955
C29	H31	1.092790
C29	H32	1.093738
C29	H30	1.095154
C29	C37	1.535700
C33	H35	1.093952
C33	H34	1.095487
C33	C47	1.542404
C33	H36	1.096041
C37	C69	1.542537
C37	C88	1.541993
C38	H39	1.092537
C38	H40	1.100980
C38	C73	1.532907
C41	H42	1.088629
C41	C104	1.392448
C43	H44	1.096564
C43	H46	1.092771
C43	H45	1.094993
C47	C55	1.542324
C47	C62	1.535026
C48	H49	1.087861
C48	C127	1.392640
C50	H51	1.092968
C50	H53	1.093928
C50	H52	1.093836
C54	C120	1.542231
C54	C109	1.534191
C54	C96	1.542133
C55	H56	1.094881
C55	H57	1.094895
C55	H58	1.095667
C59	H60	1.100199
C59	H61	1.094395
C62	H64	1.093353
C62	H65	1.093389
C62	H63	1.095533
C66	H68	1.103593
C66	H67	1.102303
C69	H72	1.093480
C69	H71	1.095563
C69	H70	1.095228
C73	H76	1.093648
C73	H75	1.095195
C73	H74	1.096134
C77	C150	1.542742
C77	C140	1.541924
C77	C133	1.535714
C78	H79	1.093816
C78	H81	1.095047
C78	H80	1.096095
C78	C82	1.532798
C82	H84	1.100710
C82	H83	1.092550
C85	H86	1.092396
C85	C129	1.532264
C85	H87	1.101257
C88	H89	1.094833
C88	H90	1.095704
C88	H91	1.094984
C92	H95	1.095768
C92	H94	1.094018
C92	H93	1.095591
C96	H97	1.096201
C96	H98	1.096264
C96	H99	1.093503
C100	C124	1.534164
C100	H102	1.095379
C100	H101	1.093458
C100	H103	1.093008
C104	H105	1.088480
C104	C125	1.398077
C106	H107	1.096126
C106	H108	1.102066
C106	C117	1.524146
C109	H111	1.093479
C109	H112	1.094920
C109	H110	1.093526
C113	H115	1.095203
C113	H114	1.095804
C113	H116	1.093687
C113	C124	1.542248
C117	H119	1.100899
C117	H118	1.094558
C120	H121	1.095272
C120	H122	1.095237
C120	H123	1.094947
C124	C161	1.542052
C125	C127	1.397545
C125	H126	1.086564
C127	H128	1.088342
C129	H131	1.095668
C129	H132	1.095711
C129	H130	1.093661
C133	H134	1.093017
C133	H135	1.092985
C133	H136	1.094957
C137	H138	1.096851
C137	C147	1.525746
C137	H139	1.101450
C140	H143	1.095105
C140	H141	1.095246
C140	H142	1.094985
C144	H146	1.092605
C144	C157	1.533005
C144	H145	1.100830
C147	H148	1.094024
C147	H149	1.100319
C150	H151	1.093528
C150	H153	1.096224
C150	H152	1.096062
C154	H155	1.092392
C154	C165	1.532589
C154	H156	1.101214
C157	H158	1.093630
C157	H159	1.096154
C157	H160	1.095110
C161	H163	1.094678
C161	H162	1.094942
C161	H164	1.095601
C165	H168	1.093550
C165	H167	1.095629
C165	H166	1.095688

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6217.571701	-6219.546937	-1.975236
y	9895.248517	-9896.203500	-0.954984
z	5385.894862	-5386.326048	-0.431186
μ [Debye]			5.6832

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82907.580237	-83300.002730	-392.422493
yy	194596.217698	-194962.335652	-366.117954
zz	70542.998001	-70882.462890	-339.464889
xy	107892.899758	-107954.364015	-61.464258
xz	57662.928073	-57693.478487	-30.550414
yz	94683.789790	-94699.337603	-15.547813


1/3 trace	-366.001779
Anisotropy	130.238869

Orbitals specifications


Serial	1
Label	a
Occupied orbitals alpha	280
Occupied orbitals beta	278
Secondary orbitals alpha	2439
Secondary orbitals beta	2441
Number of basis functions	2719

Frontier orbitals

Spin alpha orbitals

All Homo/Lumo range:

Spin beta orbitals

All Homo/Lumo range:

Final results


Total energy tpss	-4088.762900327	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.016	(expected value: 2.000)

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