/functional-test/UBn PBE0

Title:	/functional-test/UBn PBE0
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495310
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization
Method(s):	U-DFT (pbe0, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn PBE0
U	6.404653	9.499032	5.340253
P	5.183023	11.084096	2.211668
P	4.163416	10.381170	8.151341
P	7.295421	5.933921	4.811004
N	6.886491	7.406699	5.075116
N	5.715644	10.360078	3.476993
N	5.026590	9.892851	6.958363
N	5.548240	10.220247	0.827451
N	5.635357	12.684275	1.972279
N	3.531899	11.452464	2.074196
C	9.365247	11.469339	5.936913
N	3.514151	11.928834	8.100734
N	5.000568	10.259109	9.592646
N	2.637773	9.675373	8.409462
N	7.758926	5.177132	6.227277
C	6.989046	13.244455	2.130901
N	8.470654	5.636624	3.641445
C	6.436841	9.075431	0.842608
H	6.583336	8.805078	1.888364
H	7.425862	9.350091	0.447619
C	7.189080	14.377174	1.122411
H	7.037169	14.023372	0.099700
H	8.208855	14.759187	1.203796
H	6.510363	15.214009	1.299908
N	6.195260	4.872703	4.074292
C	4.516146	13.593017	1.863409
H	4.347165	13.899665	0.820904
H	4.682423	14.502205	2.448123
C	3.593283	7.448277	8.855582
H	3.377379	6.378981	8.804932
H	3.813017	7.702185	9.892773
H	4.479948	7.645128	8.251170
C	2.133735	10.516366	3.901947
H	1.772105	11.494468	4.228219
H	3.021227	10.267478	4.486810
H	1.351531	9.785999	4.124375
C	2.386199	8.222852	8.336512
C	5.095169	10.698359	-0.465999
H	4.441524	11.553659	-0.291852
H	4.462349	9.933362	-0.936983
C	10.234081	11.456466	4.833084
H	10.348899	10.535743	4.267879
C	7.170506	13.783476	3.550254
H	6.434747	14.560390	3.775901
H	8.165941	14.212653	3.683318
H	7.055196	12.978502	4.276869
C	2.448091	10.506930	2.403637
C	9.271188	12.682429	6.638377
H	8.628380	12.732999	7.511530
C	8.048701	12.181734	1.858541
H	7.938818	11.329850	2.529706
H	9.036553	12.612601	2.027835
H	7.996500	11.824556	0.828889
C	4.218516	13.179061	7.775790
C	1.193316	10.897324	1.619436
H	1.409806	10.950591	0.550019
H	0.785014	11.858051	1.939134
H	0.414925	10.146945	1.776020
C	3.309697	12.848789	2.401966
H	3.224812	13.010699	3.485124
H	2.394276	13.217918	1.934847
C	2.834676	9.093128	1.985111
H	2.018445	8.412249	2.236498
H	3.732376	8.754452	2.503409
H	3.009581	9.037987	0.909590
C	8.594979	10.284984	6.323978
H	8.351314	10.296267	7.394353
H	9.163504	9.367107	6.125289
C	2.095229	7.777110	6.901380
H	1.194325	8.251578	6.506150
H	1.936867	6.696661	6.869756
H	2.933780	8.026167	6.249283
C	6.200042	11.090065	-1.434108
H	5.762544	11.414622	-2.381650
H	6.871675	10.256258	-1.651633
H	6.799341	11.912162	-1.039902
C	9.760001	6.329858	3.497600
C	4.151586	9.838706	11.916376
H	3.410161	9.102666	11.600747
H	3.754083	10.366403	12.786938
H	5.048082	9.304690	12.239393
C	4.445075	10.833571	10.805056
H	3.522733	11.349205	10.536062
H	5.124479	11.607636	11.187428
C	6.241816	9.520882	9.716915
H	6.505394	9.183365	8.714831
H	6.086393	8.616082	10.321554
C	1.188982	7.884110	9.226878
H	1.360048	8.229364	10.248950
H	1.039609	6.802088	9.249000
H	0.261918	8.331423	8.862734
C	5.914247	7.875202	0.069624
H	5.787784	8.086442	-0.995042
H	4.954248	7.534821	0.463119
H	6.627819	7.051598	0.151413
C	4.040402	13.501683	6.290799
H	4.532019	14.444607	6.037537
H	2.982459	13.598684	6.032145
H	4.471711	12.708351	5.677450
C	4.629708	4.874932	5.972980
H	5.196508	4.093242	6.480647
H	3.576203	4.760623	6.236768
H	4.967035	5.846840	6.334681
C	10.955342	12.576693	4.456670
H	11.623433	12.517991	3.602907
C	2.071096	11.953935	8.197548
H	1.636354	12.660245	7.484704
H	1.740292	12.254851	9.202648
C	5.705528	13.063173	8.086968
H	6.163968	12.230773	7.552057
H	5.873182	12.922023	9.155854
H	6.208122	13.981704	7.777719
C	3.928562	5.852904	3.797664
H	2.887925	5.774572	4.121262
H	3.940847	5.768597	2.708684
H	4.305271	6.839725	4.070688
C	1.603851	10.547492	7.884986
H	0.642731	10.347399	8.363415
H	1.472983	10.432195	6.799953
C	3.650983	14.318595	8.624428
H	4.208767	15.235790	8.423436
H	3.742341	14.091573	9.689345
H	2.600545	14.517701	8.403072
C	4.773918	4.763004	4.460371
C	10.839937	13.766918	5.163800
H	11.409488	14.642045	4.873389
C	9.989409	13.804451	6.261197
H	9.891930	14.718314	6.838816
C	7.391536	10.321287	10.305792
H	7.602685	11.210397	9.708889
H	8.294919	9.707065	10.323980
H	7.192904	10.639189	11.332338
C	10.258256	6.827235	4.850168
H	10.476724	5.997900	5.523413
H	9.524005	7.475153	5.328445
H	11.175395	7.402457	4.707864
C	8.008850	4.798640	2.557553
H	8.309817	5.198471	1.584224
H	8.418423	3.781230	2.633966
C	10.801070	5.357993	2.939421
H	11.774385	5.851472	2.896236
H	10.557029	5.024346	1.928785
H	10.893828	4.476949	3.578779
C	8.076536	3.760138	6.230859
H	7.398869	3.237300	6.919898
H	7.848596	3.368561	5.238930
C	6.496493	4.773173	2.657590
H	6.102008	3.845323	2.239188
H	6.069721	5.608699	2.086218
C	9.613134	7.522809	2.549682
H	8.908292	8.246766	2.961599
H	9.245184	7.209048	1.569391
H	10.574942	8.019743	2.398496
C	7.982049	5.912450	7.457680
H	7.647381	6.933327	7.274663
H	9.057480	5.970986	7.676543
C	9.511019	3.415947	6.598354
H	10.218326	3.842130	5.885074
H	9.640550	2.330732	6.593425
H	9.778404	3.772773	7.595534
C	4.252535	3.386809	4.042013
H	4.876723	2.594849	4.462283
H	4.220441	3.265499	2.957680
H	3.233242	3.253999	4.411769
C	7.259628	5.344948	8.668847
H	7.453886	5.979089	9.537295
H	7.598504	4.337049	8.921030
H	6.180449	5.310884	8.509674

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	2.526453
U1	N5	2.163405
U1	N7	2.161581
U1	N6	2.165149
P2	N6	1.552074
P2	N9	1.680026
P2	N10	1.697294
P2	N8	1.672027
P3	N12	1.679098
P3	N7	1.551362
P3	N13	1.671252
P3	N14	1.700695
P4	N5	1.551146
P4	N15	1.671346
P4	N17	1.684466
P4	N25	1.696844
N8	C38	1.451509
N8	C18	1.449291
N9	C26	1.445786
N9	C16	1.473580
N10	C47	1.475536
N10	C59	1.451389
C11	C66	1.464865
C11	C41	1.404804
C11	C48	1.404453
N12	C106	1.446517
N12	C54	1.471321
N13	C82	1.452073
N13	C85	1.449523
N14	C37	1.475950
N14	C117	1.450745
N15	C154	1.450644
N15	C144	1.452158
C16	C21	1.529744
C16	C43	1.529063
C16	C50	1.525262
N17	C137	1.445788
N17	C77	1.470945
C18	H19	1.090026
C18	H20	1.099825
C18	C92	1.520249
C21	H23	1.092015
C21	H22	1.092791
C21	H24	1.091996
N25	C147	1.451789
N25	C124	1.476924
C26	H27	1.099729
C26	H28	1.093692
C26	C59	1.516390
C29	H31	1.090192
C29	H32	1.090980
C29	C37	1.525272
C29	H30	1.092050
C33	H35	1.091628
C33	H34	1.092664
C33	C47	1.530961
C33	H36	1.093047
C37	C69	1.530670
C37	C88	1.529976
C38	H39	1.090466
C38	H40	1.098866
C38	C73	1.520333
C41	C104	1.384490
C41	H42	1.086449
C43	H44	1.093551
C43	H46	1.090527
C43	H45	1.092149
C47	C55	1.530307
C47	C62	1.524286
C48	H49	1.085429
C48	C127	1.384572
C50	H52	1.090944
C50	H51	1.090065
C50	H53	1.091094
C54	C109	1.523636
C54	C96	1.530035
C54	C120	1.529974
C55	H56	1.092410
C55	H57	1.091748
C55	H58	1.092465
C59	H60	1.098477
C59	H61	1.091995
C62	H64	1.090504
C62	H65	1.091045
C62	H63	1.092257
C66	H68	1.097815
C66	H67	1.097817
C69	H72	1.091067
C69	H71	1.092451
C69	H70	1.092225
C73	H76	1.091055
C73	H75	1.092539
C73	H74	1.092967
C77	C150	1.530768
C77	C140	1.529676
C77	C133	1.524822
C78	H79	1.091370
C78	H81	1.092345
C78	H80	1.092864
C78	C82	1.520173
C82	H84	1.098623
C82	H83	1.090390
C85	C129	1.519632
C85	H86	1.089753
C85	H87	1.099277
C88	H90	1.092507
C88	H91	1.091851
C88	H89	1.092290
C92	H95	1.092794
C92	H94	1.091923
C92	H93	1.092763
C96	H98	1.093414
C96	H97	1.093131
C96	H99	1.091604
C100	C124	1.523585
C100	H102	1.092027
C100	H101	1.090883
C100	H103	1.090515
C104	C125	1.389239
C104	H105	1.085681
C106	H107	1.093627
C106	H108	1.100094
C106	C117	1.514626
C109	H111	1.091122
C109	H112	1.091758
C109	H110	1.090498
C113	H115	1.092308
C113	H114	1.092601
C113	H116	1.090994
C113	C124	1.530258
C117	H119	1.098962
C117	H118	1.092101
C120	H122	1.092672
C120	H123	1.091815
C120	H121	1.092139
C124	C161	1.529959
C125	C127	1.388916
C125	H126	1.083778
C127	H128	1.085491
C129	H130	1.091509
C129	H132	1.092847
C129	H131	1.092567
C133	H134	1.090313
C133	H135	1.089803
C133	H136	1.091914
C137	H138	1.094448
C137	H139	1.099415
C137	C147	1.515876
C140	H143	1.092529
C140	H141	1.092122
C140	H142	1.091907
C144	C157	1.520283
C144	H145	1.098802
C144	H146	1.090509
C147	H148	1.091597
C147	H149	1.098501
C150	H151	1.091142
C150	H153	1.093104
C150	H152	1.093071
C154	H156	1.099036
C154	C165	1.520157
C154	H155	1.089811
C157	H158	1.091184
C157	H160	1.092332
C157	H159	1.092929
C161	H163	1.091571
C161	H162	1.092445
C161	H164	1.092391
C165	H166	1.092736
C165	H167	1.092837
C165	H168	1.091386

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6221.304820	-6223.157152	-1.852332
y	9895.373836	-9896.280276	-0.906439
z	5390.679054	-5391.046876	-0.367823
μ [Debye]			5.3244

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82599.362363	-82987.196337	-387.833974
yy	194245.320956	-194608.401281	-363.080325
zz	70103.698749	-70442.411694	-338.712946
xy	107980.434893	-108037.891684	-57.456790
xz	57628.041487	-57657.335473	-29.293986
yz	95027.749819	-95041.361398	-13.611579


1/3 trace	-363.209081
Anisotropy	121.835054

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 pbe0	-4084.921468935	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.010	(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