/functional-test/UBn TPSSh

Title:	/functional-test/UBn TPSSh
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495314
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization
Method(s):	U-DFT (tpssh, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn TPSSh
U	6.377511	9.487603	5.316627
P	5.153472	11.082545	2.170388
P	4.159648	10.414684	8.166924
P	7.310734	5.908104	4.807161
N	6.884591	7.385290	5.065803
N	5.678142	10.339209	3.436811
N	5.027117	9.930917	6.964768
N	5.519123	10.224494	0.774374
N	5.616560	12.689597	1.943383
N	3.499232	11.470116	2.014301
C	9.397251	11.471066	5.945890
N	3.508640	11.970205	8.135681
N	4.999793	10.274684	9.612716
N	2.622577	9.713878	8.430725
N	7.783071	5.161442	6.234074
C	6.983509	13.252237	2.091616
N	8.491608	5.607165	3.633198
C	6.395949	9.055961	0.781585
H	6.534504	8.779554	1.826243
H	7.385444	9.320954	0.383172
C	7.183919	14.372978	1.058402
H	7.030257	14.000835	0.042343
H	8.204735	14.755276	1.133899
H	6.503972	15.211756	1.225267
N	6.222562	4.816103	4.077720
C	4.497442	13.615299	1.825852
H	4.337216	13.917591	0.781200
H	4.674167	14.522091	2.411171
C	3.569658	7.468283	8.868127
H	3.350660	6.399481	8.808486
H	3.790418	7.715025	9.906924
H	4.453799	7.672680	8.262170
C	2.046906	10.542542	3.822343
H	1.689971	11.526464	4.137215
H	2.922408	10.284991	4.420961
H	1.252224	9.820340	4.029260
C	2.356789	8.251762	8.356798
C	5.074775	10.725964	-0.527215
H	4.466726	11.611459	-0.342260
H	4.407096	9.988096	-0.992635
C	10.282157	11.526083	4.849632
H	10.396708	10.645387	4.224052
C	7.165316	13.819292	3.508168
H	6.425021	14.596927	3.717878
H	8.158901	14.257727	3.627092
H	7.054983	13.026620	4.248649
C	2.391725	10.526067	2.323657
C	9.308609	12.637440	6.732053
H	8.658296	12.634989	7.600869
C	8.040651	12.173472	1.835200
H	7.918595	11.331419	2.516829
H	9.031106	12.601498	1.999669
H	7.986012	11.805024	0.809359
C	4.216281	13.240211	7.841335
C	1.152961	10.930471	1.507078
H	1.392383	10.971120	0.441894
H	0.755147	11.900993	1.812108
H	0.361028	10.191791	1.656347
C	3.280604	12.874421	2.361886
H	3.196541	13.023319	3.446206
H	2.366491	13.246883	1.895161
C	2.780150	9.103049	1.913881
H	1.955418	8.428159	2.156960
H	3.669758	8.766329	2.447616
H	2.969565	9.044335	0.841037
C	8.607465	10.266083	6.241703
H	8.389579	10.185935	7.316430
H	9.159347	9.361578	5.950304
C	2.048466	7.810689	6.916170
H	1.152090	8.302024	6.530114
H	1.872404	6.732371	6.885999
H	2.887016	8.048357	6.260072
C	6.198664	11.066961	-1.505637
H	5.768629	11.421944	-2.446449
H	6.820716	10.198095	-1.734178
H	6.844512	11.852139	-1.109298
C	9.793986	6.300672	3.483924
C	4.181482	9.833728	11.960386
H	3.456219	9.078658	11.652149
H	3.779632	10.354827	12.833782
H	5.096542	9.324998	12.272821
C	4.438545	10.841842	10.840697
H	3.500029	11.328145	10.574406
H	5.105464	11.630311	11.214478
C	6.249348	9.526126	9.730955
H	6.514002	9.211335	8.722230
H	6.085484	8.614276	10.321684
C	1.157730	7.922462	9.261214
H	1.342089	8.263223	10.282601
H	0.998266	6.841101	9.279549
H	0.233598	8.382622	8.903961
C	5.846261	7.867520	-0.007352
H	5.704311	8.103214	-1.065266
H	4.890269	7.529162	0.396711
H	6.555753	7.037563	0.046969
C	4.019835	13.609178	6.361895
H	4.507082	14.561818	6.135588
H	2.958046	13.711246	6.120064
H	4.447276	12.835745	5.722005
C	4.647331	4.818366	5.985560
H	5.224535	4.052602	6.505792
H	3.594328	4.695655	6.250704
H	4.975626	5.801399	6.324942
C	11.019676	12.666273	4.557344
H	11.697237	12.659526	3.708782
C	2.054753	12.002539	8.239861
H	1.627244	12.724126	7.538037
H	1.733589	12.287900	9.251932
C	5.712057	13.107814	8.134735
H	6.154675	12.281414	7.577336
H	5.888474	12.944753	9.199091
H	6.216359	14.030070	7.837588
C	3.919647	5.742102	3.780532
H	2.880201	5.642795	4.104264
H	3.939032	5.635168	2.693289
H	4.273307	6.741788	4.037065
C	1.581052	10.596530	7.906868
H	0.622419	10.387646	8.386215
H	1.452832	10.490356	6.821425
C	3.652396	14.357391	8.734730
H	4.207783	15.281010	8.553979
H	3.754699	14.097624	9.791297
H	2.598937	14.558766	8.527154
C	4.792150	4.679326	4.468694
C	10.906898	13.809955	5.346085
H	11.486839	14.697954	5.121905
C	10.042972	13.779562	6.439121
H	9.948125	14.652186	7.078169
C	7.400087	10.321217	10.345799
H	7.624092	11.212811	9.757960
H	8.298379	9.698831	10.373388
H	7.184015	10.631400	11.371585
C	10.287866	6.811977	4.840387
H	10.516302	5.986166	5.514953
H	9.543174	7.451479	5.314910
H	11.197928	7.398501	4.694137
C	8.037224	4.749399	2.546484
H	8.338933	5.149084	1.573426
H	8.456996	3.737820	2.635947
C	10.837309	5.313697	2.935538
H	11.811173	5.806981	2.886600
H	10.589939	4.970010	1.928462
H	10.927429	4.440728	3.586503
C	8.119991	3.735979	6.244521
H	7.432404	3.207796	6.918861
H	7.922472	3.350385	5.244258
C	6.519050	4.711300	2.648353
H	6.129428	3.775384	2.243983
H	6.081160	5.539308	2.076208
C	9.649859	7.487019	2.515732
H	8.946571	8.217475	2.917974
H	9.283021	7.156856	1.539970
H	10.614997	7.977610	2.360419
C	8.003276	5.912159	7.469867
H	7.642156	6.922707	7.282604
H	9.079281	5.989037	7.677359
C	9.557315	3.409810	6.650057
H	10.276140	3.847022	5.955186
H	9.698037	2.325286	6.646427
H	9.792040	3.769156	7.654829
C	4.304050	3.275933	4.073192
H	4.944730	2.508289	4.513534
H	4.283258	3.134327	2.990459
H	3.285010	3.128839	4.440354
C	7.299784	5.323656	8.692488
H	7.496635	5.957400	9.561324
H	7.659964	4.319755	8.932242
H	6.219867	5.272924	8.544508

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	2.536630
U1	N5	2.177099
U1	N7	2.176340
U1	N6	2.179004
P2	N6	1.559376
P2	N9	1.687779
P2	N10	1.706190
P2	N8	1.678930
P3	N12	1.686544
P3	N7	1.559395
P3	N13	1.678022
P3	N14	1.709768
P4	N5	1.559030
P4	N15	1.678300
P4	N17	1.692105
P4	N25	1.705481
N8	C38	1.463916
N8	C18	1.460940
N9	C26	1.457108
N9	C16	1.485626
N10	C47	1.487784
N10	C59	1.463108
C11	C41	1.409917
C11	C48	1.409375
C11	C66	1.470800
N12	C106	1.457974
N12	C54	1.483345
N13	C82	1.464447
N13	C85	1.461406
N14	C37	1.487915
N14	C117	1.462284
N15	C154	1.462618
N15	C144	1.464776
C16	C43	1.536628
C16	C21	1.537451
C16	C50	1.532003
N17	C137	1.457112
N17	C77	1.483045
C18	C92	1.528716
C18	H20	1.099115
C18	H19	1.089453
C21	H24	1.092575
C21	H22	1.092923
C21	H23	1.092665
N25	C147	1.463550
N25	C124	1.489177
C26	H27	1.099250
C26	H28	1.093664
C26	C59	1.522146
C29	H31	1.090283
C29	H32	1.091177
C29	C37	1.531780
C29	H30	1.092636
C33	H35	1.091412
C33	H34	1.093000
C33	C47	1.537931
C33	H36	1.093577
C37	C69	1.537861
C37	C88	1.537579
C38	H39	1.089970
C38	H40	1.098572
C38	C73	1.528632
C41	H42	1.086323
C41	C104	1.389028
C43	H44	1.093952
C43	H46	1.090327
C43	H45	1.092510
C47	C55	1.537818
C47	C62	1.530938
C48	C127	1.389079
C48	H49	1.085244
C50	H52	1.091448
C50	H51	1.090216
C50	H53	1.091370
C54	C109	1.530019
C54	C96	1.537358
C54	C120	1.537599
C55	H56	1.092516
C55	H57	1.092342
C55	H58	1.093200
C59	H60	1.097718
C59	H61	1.091862
C62	H64	1.090713
C62	H65	1.091017
C62	H63	1.093045
C66	H67	1.099517
C66	H68	1.098916
C69	H72	1.090925
C69	H71	1.093013
C69	H70	1.092675
C73	H76	1.091196
C73	H75	1.092752
C73	H74	1.093650
C77	C150	1.538046
C77	C140	1.537326
C77	C133	1.531451
C78	H79	1.091396
C78	H81	1.092592
C78	H80	1.093549
C78	C82	1.528424
C82	H84	1.098261
C82	H83	1.090052
C85	C129	1.527875
C85	H86	1.089340
C85	H87	1.098764
C88	H90	1.093210
C88	H91	1.092427
C88	H89	1.092400
C92	H95	1.093233
C92	H94	1.091639
C92	H93	1.093106
C96	H98	1.093754
C96	H97	1.093685
C96	H99	1.091038
C100	C124	1.530094
C100	H102	1.092783
C100	H101	1.090963
C100	H103	1.090555
C104	H105	1.085906
C104	C125	1.393858
C106	H107	1.093621
C106	H108	1.099484
C106	C117	1.520572
C109	H111	1.091130
C109	H112	1.092325
C109	H110	1.090661
C113	H115	1.092661
C113	H114	1.093212
C113	H116	1.090989
C113	C124	1.537635
C117	H119	1.098134
C117	H118	1.091963
C120	H122	1.092830
C120	H123	1.092436
C120	H121	1.092794
C124	C161	1.537588
C125	C127	1.393563
C125	H126	1.084034
C127	H128	1.085749
C129	H132	1.093224
C129	H131	1.093185
C129	H130	1.091180
C133	H134	1.090498
C133	H135	1.090276
C133	H136	1.092526
C137	H138	1.094358
C137	H139	1.098865
C137	C147	1.522065
C140	H143	1.092682
C140	H141	1.092764
C140	H142	1.092481
C144	C157	1.528642
C144	H145	1.098402
C144	H146	1.090057
C147	H148	1.091448
C147	H149	1.097586
C150	H151	1.090862
C150	H153	1.093752
C150	H152	1.093475
C154	H156	1.098522
C154	C165	1.528410
C154	H155	1.089349
C157	H158	1.091196
C157	H160	1.092608
C157	H159	1.093621
C161	H163	1.092152
C161	H162	1.092542
C161	H164	1.093109
C165	H166	1.093279
C165	H167	1.093174
C165	H168	1.091188

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6219.839500	-6221.759498	-1.919998
y	9895.902624	-9896.858358	-0.955734
z	5389.823033	-5390.208648	-0.385615
μ [Debye]			5.5387

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82800.450233	-83190.406692	-389.956459
yy	194584.367780	-194949.421454	-365.053673
zz	70496.825921	-70835.545653	-338.719732
xy	107847.347868	-107907.021312	-59.673444
xz	57709.352579	-57739.677867	-30.325288
yz	95110.615800	-95125.334873	-14.719073


1/3 trace	-364.576621
Anisotropy	126.731985

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 tpssh	-4088.506445993	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.013	(expected value: 2.000)

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