/functional-test/UBn TPSSh-D3

Title:	/functional-test/UBn TPSSh-D3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495315
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization
Method(s):	U-DFT (tpssh, D3, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn TPSSh-D3
U	6.450570	9.549526	5.417191
P	5.157058	11.079124	2.290630
P	4.095949	10.295747	8.130047
P	7.382931	6.021443	4.806610
N	6.961282	7.498546	5.034598
N	5.693698	10.409676	3.586847
N	4.959587	9.760144	6.954195
N	5.446456	10.116438	0.955561
N	5.671865	12.642056	1.947746
N	3.518284	11.499865	2.166380
C	9.344904	11.329891	6.049159
N	3.518019	11.867582	8.055704
N	4.913579	10.162712	9.582008
N	2.540537	9.645646	8.370953
N	7.859138	5.318002	6.247101
C	7.055926	13.131243	2.162960
N	8.547893	5.722260	3.627802
C	6.336672	8.961414	1.017437
H	6.454719	8.713296	2.072106
H	7.333100	9.222152	0.635081
C	7.340762	14.274928	1.179517
H	7.200483	13.942806	0.147743
H	8.374983	14.605910	1.299593
H	6.694139	15.137683	1.355545
N	6.284521	4.923562	4.127627
C	4.583017	13.604978	1.842244
H	4.409138	13.886579	0.794854
H	4.808279	14.517872	2.400186
C	3.451757	7.389662	8.791624
H	3.241149	6.322659	8.690702
H	3.594199	7.615811	9.848583
H	4.377307	7.605976	8.255943
C	2.214870	10.670756	4.130193
H	1.910657	11.675199	4.434444
H	3.126768	10.406203	4.669460
H	1.420156	9.980259	4.423845
C	2.283028	8.188866	8.204119
C	4.998848	10.568547	-0.360698
H	4.324781	11.410326	-0.198399
H	4.395245	9.778518	-0.825546
C	10.133699	11.107732	4.899698
H	10.186405	10.104250	4.488644
C	7.217922	13.624928	3.606868
H	6.520628	14.439812	3.822423
H	8.232919	13.982484	3.787925
H	7.017160	12.807882	4.300931
C	2.432176	10.587509	2.610691
C	9.315022	12.652686	6.539918
H	8.729384	12.865198	7.428599
C	8.062005	12.006699	1.890663
H	7.898013	11.159211	2.556704
H	9.070368	12.381699	2.071106
H	7.992254	11.660239	0.858238
C	4.311187	13.061142	7.681973
C	1.138953	10.975240	1.879079
H	1.297383	10.971603	0.798001
H	0.780788	11.963554	2.176345
H	0.352105	10.255564	2.118906
C	3.349146	12.927847	2.433779
H	3.285853	13.138311	3.508620
H	2.440219	13.302167	1.958602
C	2.779896	9.143076	2.236844
H	1.968385	8.487884	2.562936
H	3.697954	8.820422	2.728778
H	2.904086	9.037546	1.158063
C	8.567808	10.252655	6.667943
H	8.309637	10.469683	7.708854
H	9.105608	9.295704	6.635875
C	2.120353	7.811934	6.721942
H	1.258762	8.312109	6.273890
H	1.961596	6.734969	6.627200
H	3.016866	8.089169	6.165652
C	6.124857	10.979127	-1.307222
H	5.710337	11.270230	-2.276332
H	6.829430	10.161172	-1.478401
H	6.677186	11.827521	-0.900778
C	9.766385	6.541054	3.422800
C	3.791092	9.716470	11.790381
H	2.971431	9.148960	11.347291
H	3.415303	10.226644	12.681666
H	4.566526	9.016061	12.110302
C	4.329113	10.739592	10.791898
H	3.521056	11.401040	10.477817
H	5.078264	11.375504	11.279100
C	6.110655	9.340332	9.734698
H	6.397492	9.026511	8.731687
H	5.877477	8.428710	10.301543
C	1.007737	7.827155	8.977308
H	1.095174	8.130089	10.023434
H	0.849311	6.746420	8.939668
H	0.122591	8.303933	8.549979
C	5.806426	7.749558	0.256182
H	5.694616	7.948552	-0.812696
H	4.838111	7.432718	0.649110
H	6.511062	6.920865	0.360041
C	4.211626	13.288511	6.166322
H	4.777273	14.174804	5.867431
H	3.169945	13.436382	5.868026
H	4.600440	12.424465	5.622880
C	4.734914	5.079195	6.043591
H	5.301051	4.310443	6.571309
H	3.684247	4.998389	6.329848
H	5.097927	6.060020	6.352536
C	10.853818	12.130257	4.296661
H	11.456492	11.911679	3.420358
C	2.065656	11.964742	8.112210
H	1.687775	12.660025	7.357278
H	1.733112	12.324635	9.095736
C	5.779155	12.880511	8.080381
H	6.219657	11.996481	7.617007
H	5.879488	12.783360	9.162586
H	6.345572	13.754247	7.751462
C	4.063488	6.031601	3.834132
H	3.023505	6.027648	4.168992
H	4.062392	5.914260	2.747957
H	4.507851	6.997402	4.078437
C	1.531421	10.561772	7.840253
H	0.573797	10.412181	8.343111
H	1.378809	10.425502	6.762808
C	3.765197	14.282664	8.436098
H	4.380600	15.156273	8.208592
H	3.794662	14.111454	9.515127
H	2.737677	14.516726	8.149133
C	4.848948	4.905819	4.526862
C	10.813997	13.427443	4.805845
H	11.380915	14.224281	4.338410
C	10.033883	13.674664	5.935361
H	9.991067	14.675695	6.353480
C	7.273521	10.071078	10.401110
H	7.513264	10.991306	9.865540
H	8.159695	9.431608	10.393030
H	7.057734	10.324302	11.442338
C	10.289946	7.043216	4.772883
H	10.563912	6.210296	5.421679
H	9.539494	7.649594	5.280747
H	11.174558	7.663222	4.610910
C	8.092793	4.833892	2.567633
H	8.349082	5.230335	1.580469
H	8.557062	3.842877	2.659401
C	10.856601	5.676716	2.774328
H	11.772400	6.264223	2.675361
H	10.572031	5.336489	1.776233
H	11.075999	4.800724	3.389142
C	8.189460	3.893338	6.298012
H	7.772577	3.474091	7.220933
H	7.664242	3.410566	5.472417
C	6.575092	4.738652	2.705656
H	6.220872	3.763494	2.366112
H	6.093144	5.508943	2.092251
C	9.442157	7.741540	2.520065
H	8.685085	8.367075	2.995518
H	9.053733	7.409191	1.553567
H	10.334897	8.345223	2.335091
C	8.193627	6.118264	7.424126
H	8.067702	7.163286	7.144068
H	9.253216	5.980824	7.674556
C	9.683123	3.579149	6.216991
H	10.088099	3.912022	5.260378
H	9.845096	2.501112	6.305119
H	10.244776	4.066521	7.017608
C	4.255162	3.541852	4.149140
H	4.838260	2.733398	4.597136
H	4.224526	3.393171	3.067483
H	3.228541	3.476403	4.517814
C	7.330158	5.808562	8.645380
H	7.649309	6.427891	9.487916
H	7.415166	4.763381	8.953285
H	6.280339	6.021457	8.441555

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	2.557629
U1	N5	2.147958
U1	N7	2.151690
U1	N6	2.159368
P2	N10	1.696479
P2	N6	1.554453
P2	N9	1.680878
P2	N8	1.671204
P3	N12	1.676364
P3	N7	1.554146
P3	N13	1.671648
P3	N14	1.702931
P4	N5	1.552933
P4	N15	1.672309
P4	N17	1.684113
P4	N25	1.694953
N8	C38	1.461948
N8	C18	1.459588
N9	C26	1.457373
N9	C16	1.483660
N10	C47	1.486417
N10	C59	1.462615
C11	C48	1.411214
C11	C41	1.411670
C11	C66	1.465336
N12	C106	1.456706
N12	C54	1.481005
N13	C82	1.462267
N13	C85	1.460348
N14	C37	1.488742
N14	C117	1.462615
N15	C154	1.462084
N15	C144	1.463342
C16	C21	1.535026
C16	C43	1.534548
C16	C50	1.533277
N17	C137	1.456116
N17	C77	1.482286
C18	C92	1.526192
C18	H20	1.098657
C18	H19	1.089874
C21	H23	1.092511
C21	H22	1.092950
C21	H24	1.092454
N25	C147	1.463088
N25	C124	1.490158
C26	H27	1.098435
C26	H28	1.093352
C26	C59	1.526714
C29	H31	1.090227
C29	H32	1.091049
C29	H30	1.092262
C29	C37	1.532911
C33	H34	1.092712
C33	C47	1.537218
C33	H35	1.091950
C33	H36	1.092973
C37	C69	1.537982
C37	C88	1.534609
C38	H39	1.090550
C38	H40	1.097527
C38	C73	1.527213
C41	H42	1.085688
C41	C104	1.388446
C43	H44	1.093947
C43	H46	1.090685
C43	H45	1.091259
C47	C55	1.535584
C47	C62	1.532011
C48	H49	1.085306
C48	C127	1.388052
C50	H51	1.090294
C50	H53	1.091238
C50	H52	1.090862
C54	C120	1.535880
C54	C96	1.535841
C54	C109	1.531759
C55	H58	1.092968
C55	H56	1.092631
C55	H57	1.092435
C59	H60	1.097080
C59	H61	1.091813
C62	H63	1.092777
C62	H64	1.090383
C62	H65	1.091021
C66	H67	1.094189
C66	H68	1.098186
C69	H71	1.092718
C69	H72	1.090896
C69	H70	1.092367
C73	H76	1.090888
C73	H75	1.093058
C73	H74	1.093499
C77	C133	1.532647
C77	C150	1.536627
C77	C140	1.534981
C78	H80	1.093565
C78	H81	1.092804
C78	H79	1.090981
C78	C82	1.527486
C82	H84	1.096803
C82	H83	1.090466
C85	C129	1.526549
C85	H86	1.089398
C85	H87	1.098517
C88	H89	1.092609
C88	H90	1.092933
C88	H91	1.092434
C92	H95	1.092718
C92	H94	1.091977
C92	H93	1.092978
C96	H99	1.092283
C96	H97	1.093072
C96	H98	1.093593
C100	H102	1.091960
C100	C124	1.530858
C100	H101	1.090861
C100	H103	1.090525
C104	H105	1.085772
C104	C125	1.394111
C106	H107	1.093679
C106	H108	1.098832
C106	C117	1.525678
C109	H111	1.091179
C109	H112	1.091985
C109	H110	1.090994
C113	H116	1.090832
C113	C124	1.537599
C113	H115	1.092495
C113	H114	1.092572
C117	H119	1.096699
C117	H118	1.091919
C120	H121	1.092554
C120	H122	1.092925
C120	H123	1.092214
C124	C161	1.534817
C125	C127	1.394814
C125	H126	1.083901
C127	H128	1.085688
C129	H132	1.093087
C129	H131	1.092837
C129	H130	1.091390
C133	H134	1.090757
C133	H135	1.090321
C133	H136	1.092328
C137	H138	1.094233
C137	H139	1.098216
C137	C147	1.526937
C140	H143	1.092471
C140	H141	1.092542
C140	H142	1.092213
C144	C157	1.528499
C144	H145	1.096058
C144	H146	1.091114
C147	H148	1.091648
C147	H149	1.096306
C150	H151	1.091104
C150	H153	1.093450
C150	H152	1.093365
C154	H155	1.089202
C154	H156	1.097421
C154	C165	1.527402
C157	H160	1.092691
C157	H158	1.090834
C157	H159	1.093693
C161	H163	1.092258
C161	H162	1.092841
C161	H164	1.092774
C165	H167	1.092902
C165	H166	1.093295
C165	H168	1.090407

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6223.692658	-6225.443871	-1.751213
y	9891.493214	-9892.232729	-0.739514
z	5396.661774	-5397.070408	-0.408634
μ [Debye]			4.9421

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82874.173726	-83261.156334	-386.982608
yy	192926.544541	-193283.625028	-357.080487
zz	69533.657780	-69875.163246	-341.505466
xy	107874.802649	-107928.301268	-53.498619
xz	57467.597985	-57496.198560	-28.600575
yz	95022.822188	-95035.288868	-12.466680


1/3 trace	-361.856187
Anisotropy	114.494472

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	-4088.762747073	Eh
D3 Dispersion correction	-0.265440233
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