/functional-test/UBn PBE

Title:	/functional-test/UBn PBE
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495308
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization Minimum
Method(s):	U-DFT (pbe, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn PBE
U	0.426331	-0.075699	-0.033001
P	-1.287083	2.880587	-1.522158
P	0.263060	0.030785	3.685767
P	-0.411150	-3.286452	-1.737463
N	-0.075298	-1.948898	-0.984082
N	-0.563919	1.612048	-0.935681
N	0.217710	-0.116731	2.121448
N	-1.859655	2.574030	-3.080668
N	-0.444688	4.354047	-1.526270
N	-2.621541	3.566630	-0.683675
C	3.790884	0.821485	-1.058896
N	0.348368	1.585922	4.359661
N	1.544704	-0.851346	4.340825
N	-1.141629	-0.360125	4.603249
N	0.320353	-4.606867	-0.980206
C	0.959189	4.583553	-1.961668
N	-0.086491	-3.369821	-3.406470
C	-1.506341	1.359734	-3.813396
H	-1.014908	0.692110	-3.093396
H	-0.757108	1.586464	-4.596664
C	1.053869	5.946727	-2.672896
H	0.373269	5.990436	-3.535771
H	2.079703	6.097770	-3.037860
H	0.814517	6.784588	-2.002338
N	-2.049083	-3.751489	-1.968466
C	-1.141264	5.421679	-0.820622
H	-1.637294	6.119216	-1.524886
H	-0.446337	6.013612	-0.204569
C	-1.088784	-2.748411	3.927942
H	-1.721401	-3.633064	3.768051
H	-0.348955	-2.992468	4.701072
H	-0.561248	-2.531847	2.989155
C	-3.355386	2.247274	1.317401
H	-3.177325	3.075242	2.019425
H	-2.447979	1.628334	1.275942
H	-4.176790	1.639326	1.725018
C	-1.976337	-1.570106	4.351810
C	-2.612106	3.602948	-3.800233
H	-2.784640	4.433118	-3.102381
H	-3.616468	3.212817	-4.053936
C	3.975112	0.682126	-2.456459
H	3.472794	-0.139353	-2.973407
C	1.892121	4.575465	-0.736531
H	1.599421	5.343092	-0.003791
H	2.930557	4.772886	-1.037928
H	1.864045	3.593489	-0.246444
C	-3.727976	2.765739	-0.085865
C	4.477956	1.895678	-0.443818
H	4.380629	2.032123	0.636849
C	1.411347	3.495220	-2.944067
H	1.326010	2.494496	-2.502115
H	2.468146	3.653406	-3.198650
H	0.822179	3.522910	-3.871065
C	1.272839	2.685192	3.978674
C	-4.982871	3.654509	0.011384
H	-5.238003	4.072982	-0.972837
H	-4.855007	4.483943	0.720980
H	-5.833961	3.053563	0.363302
C	-2.173005	4.739172	0.069030
H	-1.712693	4.465108	1.038052
H	-3.014946	5.416845	0.272609
C	-4.066488	1.572620	-0.988074
H	-4.889024	1.001966	-0.533324
H	-3.206131	0.900302	-1.102768
H	-4.388168	1.908770	-1.982956
C	2.930467	-0.089609	-0.295760
H	3.214461	-0.131944	0.771508
H	2.965021	-1.120714	-0.696011
C	-3.025006	-1.315899	3.251108
H	-3.728616	-0.520170	3.535237
H	-3.613800	-2.227573	3.073399
H	-2.532649	-1.028140	2.312179
C	-1.945194	4.126690	-5.073688
H	-2.583302	4.893159	-5.538312
H	-1.790088	3.331920	-5.817743
H	-0.969447	4.581894	-4.856067
C	1.169469	-2.971541	-4.091236
C	1.700740	-1.972332	6.604187
H	0.649615	-2.291866	6.615143
H	2.005246	-1.769968	7.641872
H	2.312276	-2.810504	6.239967
C	1.885959	-0.711276	5.757928
H	1.264630	0.095326	6.168969
H	2.933237	-0.366180	5.847475
C	2.288507	-1.843346	3.565775
H	1.892701	-1.798090	2.542408
H	2.072758	-2.861474	3.944079
C	-2.688724	-1.954512	5.662289
H	-1.958479	-2.110241	6.469314
H	-3.251520	-2.888347	5.519007
H	-3.406508	-1.188226	5.987368
C	-2.697482	0.645372	-4.454598
H	-3.203767	1.264270	-5.210300
H	-3.441831	0.349740	-3.702096
H	-2.345299	-0.264047	-4.963803
C	0.577165	3.624688	2.974690
H	1.234456	4.466282	2.709488
H	-0.348099	4.045317	3.397084
H	0.321433	3.078350	2.056158
C	-2.486999	-4.119305	0.445758
H	-2.083882	-5.139495	0.394376
H	-3.277045	-4.099297	1.209885
H	-1.687962	-3.436744	0.763093
C	4.782412	1.553282	-3.184552
H	4.899751	1.402510	-4.260808
C	-0.764461	1.891417	5.251806
H	-1.142704	2.912093	5.084124
H	-0.461888	1.818435	6.315516
C	2.553515	2.129429	3.343542
H	2.332542	1.521575	2.456184
H	3.117215	1.513883	4.057146
H	3.191772	2.968649	3.032649
C	-3.672509	-2.272864	-0.757411
H	-4.414948	-2.245793	0.053595
H	-4.177508	-1.946299	-1.678015
H	-2.874565	-1.553727	-0.526357
C	-1.853426	0.873592	4.937910
H	-2.505607	0.724558	5.810997
H	-2.479943	1.239816	4.101388
C	1.673120	3.472606	5.241006
H	2.394503	4.257134	4.971245
H	2.148193	2.811390	5.980502
H	0.813269	3.964719	5.716880
C	-3.087659	-3.691254	-0.898499
C	5.445504	2.611535	-2.552802
H	6.084116	3.289422	-3.121447
C	5.284528	2.768653	-1.171855
H	5.803512	3.578290	-0.652103
C	3.802118	-1.626316	3.543142
H	4.059855	-0.641573	3.129557
H	4.272950	-2.391140	2.908315
H	4.252706	-1.708143	4.543368
C	2.367407	-3.094825	-3.139945
H	2.532503	-4.136224	-2.834660
H	2.225212	-2.484898	-2.238751
H	3.273896	-2.740535	-3.650652
C	-1.270254	-3.633511	-4.214429
H	-1.308785	-2.978573	-5.100213
H	-1.288395	-4.680592	-4.575795
C	1.413369	-3.904961	-5.292192
H	2.371349	-3.649326	-5.767039
H	0.630329	-3.812514	-6.057938
H	1.460004	-4.955720	-4.970991
C	0.058215	-5.968868	-1.449885
H	-0.374723	-6.562220	-0.621992
H	-0.728172	-5.906212	-2.213779
C	-2.469477	-3.358095	-3.314730
H	-3.337852	-3.948938	-3.639864
H	-2.745449	-2.287569	-3.370615
C	1.063013	-1.514331	-4.582054
H	0.935520	-0.834892	-3.728392
H	0.206823	-1.381962	-5.260654
H	1.969254	-1.218957	-5.131856
C	1.330712	-4.436575	0.063565
H	1.346094	-3.365635	0.306848
H	2.334953	-4.684699	-0.331303
C	1.269943	-6.715077	-2.011809
H	1.682192	-6.205894	-2.893582
H	0.970510	-7.729371	-2.315213
H	2.075467	-6.818071	-1.270337
C	-4.213024	-4.682674	-1.250418
H	-3.806677	-5.693407	-1.399772
H	-4.762460	-4.389751	-2.155909
H	-4.940834	-4.720231	-0.427048
C	1.077097	-5.253979	1.331417
H	1.865015	-5.037347	2.067833
H	1.096098	-6.337713	1.143297
H	0.109191	-5.002516	1.786154

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	2.517922
U1	N7	2.164915
U1	N5	2.159875
U1	N6	2.154975
P2	N10	1.718862
P2	N8	1.688422
P2	N6	1.573566
P2	N9	1.697272
P3	N12	1.697016
P3	N7	1.571914
P3	N13	1.688155
P3	N14	1.722712
P4	N17	1.702333
P4	N5	1.571442
P4	N25	1.718269
P4	N15	1.688796
N8	C18	1.461587
N8	C38	1.463772
N9	C26	1.457050
N9	C16	1.487654
N10	C47	1.490973
N10	C59	1.463764
C11	C66	1.467238
C11	C48	1.415726
C11	C41	1.416525
N12	C54	1.485998
N12	C106	1.458642
N13	C82	1.464327
N13	C85	1.462194
N14	C37	1.491313
N14	C117	1.463116
N15	C144	1.464364
N15	C154	1.462628
C16	C21	1.540471
C16	C50	1.534283
C16	C43	1.539932
N17	C137	1.457266
N17	C77	1.484913
C18	H19	1.098011
C18	H20	1.107369
C18	C92	1.529794
C21	H24	1.099522
C21	H23	1.099249
C21	H22	1.099854
N25	C147	1.464211
N25	C124	1.492347
C26	H27	1.108419
C26	H28	1.101285
C26	C59	1.523741
C29	H32	1.098416
C29	C37	1.534868
C29	H30	1.099264
C29	H31	1.097561
C33	H36	1.100207
C33	C47	1.541682
C33	H34	1.100034
C33	H35	1.099179
C37	C88	1.540330
C37	C69	1.541386
C38	H39	1.098157
C38	C73	1.529956
C38	H40	1.106937
C41	C104	1.393114
C41	H42	1.092880
C43	H45	1.099165
C43	H44	1.100833
C43	H46	1.097838
C47	C55	1.540821
C47	C62	1.533658
C48	C127	1.393801
C48	H49	1.093587
C50	H51	1.097293
C50	H52	1.098481
C50	H53	1.098731
C54	C96	1.540973
C54	C109	1.533753
C54	C120	1.540691
C55	H58	1.099699
C55	H57	1.099016
C55	H56	1.099501
C59	H60	1.107250
C59	H61	1.099795
C62	H65	1.098301
C62	H64	1.097898
C62	H63	1.099549
C66	H67	1.105217
C66	H68	1.106604
C69	H70	1.099537
C69	H72	1.098548
C69	H71	1.099731
C73	H74	1.100242
C73	H75	1.099699
C73	H76	1.098477
C77	C150	1.541330
C77	C140	1.540473
C77	C133	1.534668
C78	H79	1.098674
C78	C82	1.529943
C78	H80	1.100211
C78	H81	1.099620
C82	H84	1.106301
C82	H83	1.098004
C85	H86	1.098176
C85	H87	1.107360
C85	C129	1.529259
C88	H91	1.099130
C88	H90	1.099690
C88	H89	1.099453
C92	H94	1.098960
C92	H95	1.100165
C92	H93	1.100203
C96	H97	1.100294
C96	H99	1.098901
C96	H98	1.100662
C100	H103	1.097749
C100	H101	1.098149
C100	H102	1.099301
C100	C124	1.533312
C104	H105	1.093082
C104	C125	1.399535
C106	H107	1.101347
C106	H108	1.108313
C106	C117	1.523267
C109	H111	1.098128
C109	H110	1.098052
C109	H112	1.099234
C113	H116	1.098753
C113	H115	1.099627
C113	C124	1.540710
C113	H114	1.099854
C117	H119	1.107435
C117	H118	1.099923
C120	H122	1.099889
C120	H121	1.099386
C120	H123	1.099080
C124	C161	1.540521
C125	C127	1.399148
C125	H126	1.091198
C127	H128	1.093160
C129	H132	1.100081
C129	H130	1.098726
C129	H131	1.099839
C133	H136	1.099121
C133	H134	1.097710
C133	H135	1.097443
C137	C147	1.524286
C137	H139	1.107833
C137	H138	1.102290
C140	H142	1.099120
C140	H143	1.099745
C140	H141	1.099343
C144	C157	1.529991
C144	H146	1.098119
C144	H145	1.106756
C147	H149	1.106937
C147	H148	1.099493
C150	H152	1.100492
C150	H151	1.098467
C150	H153	1.100363
C154	H156	1.107243
C154	H155	1.098334
C154	C165	1.529679
C157	H158	1.098517
C157	H159	1.100230
C157	H160	1.099662
C161	H162	1.099548
C161	H163	1.098908
C161	H164	1.099571
C165	H166	1.100023
C165	H168	1.098572
C165	H167	1.100104

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	-91.654889	89.586642	-2.068247
y	-5.213771	4.885234	-0.328537
z	1.215534	-0.453322	0.762212
μ [Debye]			5.6645

Quadrupole moment

	NUC	ELEC	TOTAL
xx	11489.088388	-11846.619316	-357.530928
yy	19733.710221	-20064.482349	-330.772128
zz	19608.585490	-19937.924061	-329.338571
xy	311.444895	-315.270655	-3.825760
xz	604.550974	-598.092782	6.458192
yz	153.020621	-145.400184	7.620437


1/3 trace	-339.213876
Anisotropy	33.161664

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 pbe	-4084.503404198	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.015	(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