/functional-test/UBn M06

Title:	/functional-test/UBn M06
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495316
Program:	TURBOMOLE 7.8.1
Author:	O'Leary, Cara: Vlaisavljevich, Bess
Formula:	C49H103N12P3U
Calculation type:	Geometry optimization
Method(s):	U-DFT (m06, ri-j, gridsize:m4)

ATOM INFO

Atomic coordinates [Å] (optimized)

168
/functional-test/UBn M06
U	6.643197	9.650536	5.404626
P	5.238304	11.331477	2.417954
P	4.179883	10.182388	7.988995
P	7.371087	6.082709	4.771533
N	7.050023	7.590639	4.875188
N	5.847660	10.763009	3.718485
N	5.035129	9.623612	6.831198
N	5.681856	10.416983	1.087711
N	5.521454	12.947153	2.053295
N	3.560224	11.519204	2.287923
C	9.258171	11.033544	6.050065
N	3.620522	11.759334	7.886085
N	4.976249	10.062548	9.455519
N	2.618860	9.559594	8.242416
N	7.794831	5.429300	6.251882
C	6.819098	13.633697	2.159713
N	8.535032	5.613543	3.648446
C	6.688828	9.376204	1.165751
H	6.959399	9.269263	2.218908
H	7.607342	9.686374	0.643684
C	6.873904	14.775097	1.149816
H	6.701085	14.406077	0.135072
H	7.863173	15.237399	1.179059
H	6.141351	15.556609	1.359833
N	6.218646	5.017658	4.136027
C	4.315485	13.730594	1.914429
H	4.108841	13.961893	0.857427
H	4.392232	14.685826	2.444960
C	3.439934	7.292324	8.713484
H	3.181113	6.232418	8.653601
H	3.618084	7.538369	9.762547
H	4.366616	7.441598	8.153907
C	2.331615	10.525469	4.200226
H	1.957111	11.500547	4.526669
H	3.245161	10.303248	4.762614
H	1.576572	9.778098	4.461978
C	2.301086	8.121021	8.137125
C	5.134274	10.716450	-0.223639
H	4.310582	11.421524	-0.089334
H	4.674520	9.808266	-0.639235
C	9.791217	10.584965	4.824107
H	9.799568	9.518975	4.611794
C	7.001041	14.180510	3.571407
H	6.188113	14.863667	3.835246
H	7.943768	14.728554	3.656514
H	7.013397	13.363289	4.299009
C	2.585090	10.491410	2.696848
C	9.302254	12.424873	6.273597
H	8.893272	12.811883	7.202745
C	7.952880	12.675452	1.832163
H	7.979847	11.828497	2.520084
H	8.904781	13.201065	1.927156
H	7.867581	12.298933	0.811033
C	4.409051	12.966093	7.579259
C	1.276468	10.729823	1.950052
H	1.461134	10.803545	0.874722
H	0.767696	11.637875	2.279246
H	0.595754	9.894090	2.126748
C	3.196705	12.904927	2.510098
H	3.092926	13.136162	3.581187
H	2.245500	13.142963	2.027590
C	3.091430	9.111637	2.313932
H	2.359473	8.362517	2.626524
H	4.037491	8.880445	2.808281
H	3.231469	9.027940	1.233447
C	8.613743	10.125445	6.970219
H	8.432601	10.547563	7.957576
H	9.096969	9.146093	7.039047
C	2.064439	7.709324	6.685767
H	1.184848	8.204206	6.266755
H	1.887063	6.631652	6.626825
H	2.930752	7.958835	6.067372
C	6.130735	11.273481	-1.218859
H	5.656647	11.407864	-2.193473
H	6.984377	10.605721	-1.358375
H	6.510984	12.244305	-0.892924
C	9.830113	6.277675	3.434706
C	3.924414	9.695962	11.693897
H	3.116330	9.071625	11.306366
H	3.546669	10.233923	12.565599
H	4.726717	9.038572	12.037375
C	4.403288	10.674545	10.641601
H	3.568220	11.303973	10.328045
H	5.138047	11.360681	11.085572
C	6.156738	9.242296	9.643881
H	6.499593	8.943242	8.651027
H	5.901208	8.312400	10.176307
C	1.048592	7.829820	8.956720
H	1.175120	8.170718	9.987076
H	0.859450	6.753847	8.969996
H	0.159824	8.308705	8.541018
C	6.238689	8.029783	0.637817
H	6.029833	8.046746	-0.434931
H	5.339188	7.688423	1.156447
H	7.027059	7.291362	0.807361
C	4.273424	13.301386	6.097879
H	4.790845	14.236928	5.863007
H	3.222262	13.427411	5.820685
H	4.698939	12.506663	5.474506
C	4.690566	5.218946	6.045427
H	5.232235	4.439090	6.584505
H	3.638564	5.167497	6.334449
H	5.070129	6.195986	6.354508
C	10.400421	11.453462	3.932811
H	10.820459	11.059262	3.012725
C	2.184028	11.871579	7.998245
H	1.778935	12.580332	7.267593
H	1.883905	12.228686	8.996576
C	5.880031	12.770129	7.914807
H	6.320744	11.921487	7.387358
H	6.028498	12.609231	8.985595
H	6.431981	13.666099	7.620332
C	4.025837	6.135856	3.842156
H	2.981290	6.137306	4.167494
H	4.030927	6.014194	2.755099
H	4.462871	7.108508	4.082668
C	1.626273	10.489975	7.740700
H	0.670489	10.361187	8.256040
H	1.444288	10.358120	6.664697
C	3.901091	14.127575	8.427570
H	4.534276	15.003062	8.266784
H	3.936527	13.872445	9.490485
H	2.877768	14.412107	8.175145
C	4.798646	5.023782	4.542299
C	10.479491	12.806582	4.207171
H	10.966041	13.484664	3.516282
C	9.910443	13.282150	5.382955
H	9.953322	14.342032	5.611661
C	7.280376	9.945214	10.375168
H	7.513080	10.903827	9.904996
H	8.182997	9.330640	10.342010
H	7.046394	10.131104	11.426320
C	10.372797	6.816321	4.751151
H	10.593118	6.006359	5.448333
H	9.668367	7.495544	5.232957
H	11.298317	7.366069	4.563504
C	8.018751	4.721129	2.633509
H	8.338973	5.021864	1.629468
H	8.372034	3.690589	2.790987
C	10.838655	5.266386	2.901618
H	11.821294	5.737489	2.823930
H	10.573674	4.895521	1.909482
H	10.923186	4.411076	3.577190
C	8.062244	4.006469	6.372054
H	7.397486	3.575270	7.134245
H	7.772820	3.529586	5.432861
C	6.510387	4.792523	2.732389
H	6.056063	3.863294	2.380477
H	6.133839	5.611020	2.100538
C	9.672938	7.422989	2.437963
H	8.949296	8.152586	2.810901
H	9.317061	7.058966	1.469382
H	10.628218	7.929288	2.270001
C	8.001826	6.245782	7.433590
H	7.674686	7.256405	7.182246
H	9.075714	6.324313	7.664439
C	9.498358	3.658668	6.702792
H	10.170232	3.962566	5.897071
H	9.604530	2.580711	6.840016
H	9.835244	4.140966	7.623788
C	4.185620	3.670192	4.203897
H	4.775178	2.864210	4.649259
H	4.119764	3.498768	3.127839
H	3.169847	3.616198	4.602815
C	7.257633	5.776507	8.666283
H	7.421245	6.487938	9.479397
H	7.597209	4.798412	9.016378
H	6.181554	5.718843	8.484044

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	2.561186
U1	N5	2.165407
U1	N7	2.149817
U1	N6	2.171071
P2	N6	1.544619
P2	N8	1.674092
P2	N9	1.680345
P2	N10	1.693547
P3	N13	1.673097
P3	N7	1.544076
P3	N14	1.699672
P3	N12	1.676376
P4	N5	1.545211
P4	N15	1.672703
P4	N17	1.684105
P4	N25	1.693022
N8	C38	1.452297
N8	C18	1.450277
N9	C26	1.444792
N9	C16	1.471920
N10	C59	1.449736
N10	C47	1.474608
C11	C66	1.444512
C11	C48	1.409861
C11	C41	1.410083
N12	C106	1.445232
N12	C54	1.473833
N13	C82	1.452451
N13	C85	1.449775
N14	C37	1.477011
N14	C117	1.450020
N15	C154	1.451179
N15	C144	1.452722
C16	C43	1.524791
C16	C21	1.525021
C16	C50	1.520192
N17	C77	1.471051
N17	C137	1.446736
C18	H19	1.092604
C18	H20	1.101104
C18	C92	1.514657
C21	H24	1.091560
C21	H22	1.093503
C21	H23	1.092351
N25	C147	1.451205
N25	C124	1.476989
C26	H27	1.101569
C26	H28	1.095364
C26	C59	1.512685
C29	H31	1.092158
C29	H32	1.092772
C29	C37	1.521808
C29	H30	1.092692
C33	H35	1.095549
C33	C47	1.524977
C33	H34	1.094348
C33	H36	1.094151
C37	C69	1.527068
C37	C88	1.524885
C38	H39	1.092536
C38	H40	1.099496
C38	C73	1.514492
C41	C104	1.385577
C41	H42	1.086960
C43	H45	1.093769
C43	H44	1.094150
C43	H46	1.094261
C47	C55	1.525463
C47	C62	1.518808
C48	H49	1.086443
C48	C127	1.377701
C50	H52	1.091517
C50	H51	1.091465
C50	H53	1.091673
C54	C120	1.525351
C54	C96	1.524894
C54	C109	1.521439
C55	H56	1.093559
C55	H57	1.091685
C55	H58	1.092265
C59	H60	1.100669
C59	H61	1.092824
C62	H63	1.093004
C62	H65	1.092733
C62	H64	1.092182
C66	H68	1.094246
C66	H67	1.088977
C69	H71	1.093761
C69	H72	1.093236
C69	H70	1.092777
C73	H76	1.092393
C73	H75	1.092736
C73	H74	1.092103
C77	C150	1.526416
C77	C140	1.524482
C77	C133	1.522390
C78	H80	1.091768
C78	H81	1.092625
C78	H79	1.092235
C78	C82	1.514686
C82	H84	1.098983
C82	H83	1.091712
C85	H86	1.092127
C85	C129	1.513749
C85	H87	1.101580
C88	H90	1.092552
C88	H89	1.092637
C88	H91	1.091810
C92	H95	1.093406
C92	H93	1.093022
C92	H94	1.092981
C96	H97	1.094591
C96	H99	1.096012
C96	H98	1.094376
C100	H103	1.092798
C100	C124	1.519593
C100	H102	1.092195
C100	H101	1.091872
C104	C125	1.382917
C104	H105	1.085534
C106	H107	1.095575
C106	H108	1.101936
C106	C117	1.512035
C109	H111	1.092939
C109	H112	1.092762
C109	H110	1.092073
C113	H115	1.093855
C113	H116	1.093114
C113	C124	1.524514
C113	H114	1.094041
C117	H119	1.099221
C117	H118	1.093474
C120	H121	1.092361
C120	H122	1.093680
C120	H123	1.091726
C124	C161	1.523983
C125	C127	1.390126
C125	H126	1.083446
C127	H128	1.085124
C129	H131	1.092486
C129	H132	1.092805
C129	H130	1.092772
C133	H136	1.092712
C133	H134	1.091165
C133	H135	1.090735
C137	H138	1.095939
C137	C147	1.513286
C137	H139	1.100736
C140	H143	1.093205
C140	H141	1.092499
C140	H142	1.091829
C144	C157	1.514192
C144	H145	1.099441
C144	H146	1.092367
C147	H148	1.092575
C147	H149	1.100437
C150	H151	1.093185
C150	H153	1.094126
C150	H152	1.094216
C154	H156	1.101224
C154	C165	1.514455
C154	H155	1.091583
C157	H160	1.092857
C157	H159	1.091830
C157	H158	1.092225
C161	H163	1.091616
C161	H162	1.093405
C161	H164	1.092632
C165	H166	1.092729
C165	H167	1.092953
C165	H168	1.092924

JOB |

Electrostatic moments

Charge


-0.000000

Dipole moment

	NUC	ELEC	TOTAL
x	6237.577758	-6238.882095	-1.304337
y	9896.858772	-9897.278652	-0.419880
z	5385.023123	-5385.351862	-0.328739
μ [Debye]			3.5817

Quadrupole moment

	NUC	ELEC	TOTAL
xx	82573.490673	-82948.263018	-374.772345
yy	193270.882029	-193617.023207	-346.141178
zz	68641.944624	-68983.990689	-342.046065
xy	107891.640387	-107929.537652	-37.897265
xz	57439.846472	-57462.131737	-22.285265
yz	94034.553005	-94042.679202	-8.126198


1/3 trace	-354.319863
Anisotropy	83.368903

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 m06	-4086.516855625	Eh
Multiplicity (from alpha-beta)	3
<S^2>	2.024	(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